Gaussian 16 GINC-CIBELES2-322 VALENTIN Optimization Oxamyl/ CONF3 octanol EM64L-G16RevC.01 16-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 58 58 394 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C7H13N3O3S)] C1[X(C7H13N3O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 206.1581999999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3143,2.0523,.1802;-2.5436,.3084,-1.4903;1.5948,.1409,-.3041;2.4436,-1.9507,-.0586;-2.416,-1.1086,.285;.3635,-.4563,-.4295;3.7776,-.1069,-.1973;-1.9541,-.1513,-.524;-3.6481,-1.8011,-.0337;-1.7047,-1.607,1.4471;-.5718,.379,-.2314;-1.9868,2.6304,.5528;2.6147,-.7623,-.1784;5.0551,-.7561,-.0374;-4.3353,-1.7503,.811;-3.4451,-2.8518,-.248;-4.1292,-1.3577,-.8993;-2.4354,-1.902,2.1975;-1.0729,-.8454,1.8944;-1.0913,-2.4753,1.2057;-2.4893,1.9818,1.2675;-2.5869,2.748,-.3443;-1.8596,3.6067,1.0174;3.7687,.8934,-.3251;5.669,-.6334,-.9297;4.9161,-1.8188,.1371;5.5942,-.3385,.8126; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5510076/Gau-23241.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5510076/" chk=/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/octanol/CONF3/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Oxamyl/ CONF3 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1.7424 1.8083 1.2217 1.3742 1.3682 1.2065 1.3358 1.4488 1.4507 1.2695 1.335 1.4419 1.0085 1.5092 1.0901 1.0914 1.0851 1.0881 1.086 1.0902 1.0881 1.0857 1.0886 1.0901 1.0858 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 11 6 8 8 9 3 13 13 14 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 6 1 1 1 21 21 22 3 3 4 7 7 7 25 25 26 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 9 10 10 11 14 24 24 5 11 11 15 16 17 16 17 17 18 19 20 19 20 20 6 8 8 21 22 23 22 23 23 4 7 7 25 26 27 26 27 27 102.6511 112.9139 120.2183 124.1834 115.4018 111.098 123.3107 118.7578 117.9309 125.5837 117.5849 116.8147 110.085 110.194 110.9335 108.3121 108.6377 108.6136 108.4443 111.9779 111.8451 107.2585 108.3362 108.8115 124.0445 121.2395 114.4187 111.8377 112.0561 105.461 110.6126 107.9482 108.6655 123.6204 108.899 127.4767 110.9476 110.1795 110.6237 108.2937 108.4672 108.2457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 12 12 11 11 11 13 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 14 14 24 24 13 13 13 24 24 24 2 2 5 5 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 12 12 12 6 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 11 6 8 21 22 23 11 4 7 2 11 2 11 15 16 17 15 16 17 18 19 20 18 19 20 1 8 3 4 3 4 25 26 27 25 26 27 1 6 1 6 -172.3206 14.2949 51.2428 -73.6173 168.326 164.7528 -6.816 173.8623 7.1 -171.3706 -178.2342 3.2951 -126.3548 114.2429 -6.0766 58.5291 -60.8732 178.8072 148.125 29.9701 -92.4697 -36.9772 -155.132 82.4282 -1.2789 172.5107 177.6878 -1.6003 -2.0163 178.6956 117.5593 -2.3597 -122.0113 -62.7343 177.3467 57.6951 63.0528 -110.9293 -118.3505 67.6674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 408 A 394 A 622 408 1055.5941208717 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 6.98D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 40 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00021 0.00097 0.00242 0.00390 0.00742 0.01010 0.01167 0.01713 0.02065 0.02233 0.02573 0.03044 0.04113 0.04752 0.07255 0.07474 0.07558 0.07675 0.07711 0.07849 0.07949 0.09711 0.10438 0.15072 0.15738 0.15935 0.15977 0.15985 0.16032 0.16076 0.16113 0.16134 0.16207 0.16326 0.16516 0.17756 0.21953 0.22828 0.23472 0.24711 0.24846 0.25134 0.25218 0.25484 0.26719 0.29092 0.30165 0.30720 0.34353 0.34601 0.34654 0.34811 0.34848 0.34923 0.35008 0.35119 0.35272 0.35340 0.35475 0.35586 0.36057 0.37403 0.38603 0.39609 0.40432 0.42635 0.46312 0.50228 0.51082 0.59319 0.61376 0.83052 0.92078 1.00949 -1.09729389e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.33394 3.46293 2.33289 2.67264 2.62281 2.29696 2.53313 2.76285 2.76347 2.41733 2.53371 2.75357 1.90846 2.87318 2.06863 2.06304 2.05506 2.06621 2.05422 2.06572 2.05971 2.05755 2.06179 2.06526 2.06495 2.05815 1.77291 1.97768 2.08855 2.17356 2.01818 1.92318 2.11832 2.07027 2.09439 2.18553 2.05450 2.04316 1.92607 1.89958 1.92101 1.90139 1.90719 1.90839 1.90410 1.94440 1.91954 1.89625 1.90121 1.89774 2.18539 2.09472 2.00026 1.93739 1.93772 1.83307 1.93911 1.90345 1.90978 2.17155 1.90189 2.20967 1.93777 1.93558 1.88834 1.89850 1.90161 1.90145 -3.06829 0.15835 1.06831 -1.09775 3.12304 3.05568 -0.10473 3.04871 0.02626 -3.11488 -3.02991 0.11213 -1.74396 2.45358 0.36242 1.31960 -0.76604 -2.85720 2.15839 0.06497 -2.04052 -0.90089 -2.99430 1.18339 -0.02009 3.04052 3.12178 -0.00764 -0.04158 3.11218 1.07226 -1.04061 -3.12502 -2.04727 2.12305 0.03864 1.35376 -1.71143 -1.78825 1.42975 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00005 -0.00003 -0.00008 -0.00007 -0.00008 -0.00009 -0.00000 -0.00001 0.00004 0.00003 -0.00008 -0.00009 -0.00027 -0.00026 -0.00027 -0.00016 -0.00016 -0.00016 0.00014 0.00014 0.00014 0.00003 0.00003 0.00003 -0.00000 -0.00002 -0.00004 -0.00005 0.00010 0.00009 -0.00010 -0.00010 -0.00010 -0.00024 -0.00024 -0.00024 -0.00008 -0.00006 -0.00007 -0.00005 -0.00001 0.00001 -0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00001 -0.00000 -0.00008 -0.00007 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00009 -0.00008 -0.00003 -0.00002 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00008 -0.00006 -0.00005 -0.00007 -0.00009 -0.00008 -0.00008 0.00006 0.00004 -0.00007 -0.00009 -0.00028 -0.00027 -0.00026 -0.00016 -0.00015 -0.00014 0.00016 0.00017 0.00016 0.00004 0.00004 0.00003 -0.00002 -0.00000 -0.00013 -0.00013 0.00006 0.00006 -0.00007 -0.00006 -0.00007 -0.00026 -0.00025 -0.00026 -0.00004 -0.00006 -0.00003 -0.00004 3.33392 3.46294 2.33288 2.67268 2.62281 2.29697 2.53313 2.76286 2.76347 2.41734 2.53370 2.75357 1.90846 2.87318 2.06862 2.06305 2.05506 2.06621 2.05422 2.06572 2.05971 2.05755 2.06179 2.06526 2.06495 2.05816 1.77291 1.97767 2.08856 2.17357 2.01817 1.92315 2.11832 2.07027 2.09439 2.18553 2.05450 2.04315 1.92606 1.89958 1.92100 1.90139 1.90722 1.90839 1.90409 1.94440 1.91955 1.89625 1.90121 1.89774 2.18539 2.09473 2.00025 1.93738 1.93772 1.83307 1.93910 1.90345 1.90979 2.17155 1.90190 2.20967 1.93776 1.93558 1.88835 1.89850 1.90161 1.90146 -3.06836 0.15826 1.06825 -1.09781 3.12297 3.05558 -0.10480 3.04863 0.02633 -3.11484 -3.02998 0.11204 -1.74424 2.45332 0.36216 1.31944 -0.76618 -2.85734 2.15855 0.06514 -2.04036 -0.90085 -2.99426 1.18342 -0.02011 3.04052 3.12166 -0.00777 -0.04152 3.11224 1.07219 -1.04066 -3.12508 -2.04753 2.12280 0.03838 1.35371 -1.71149 -1.78827 1.42971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000640 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.882993e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1.7642 1.8325 1.2345 1.4143 1.3879 1.2155 1.3405 1.462 1.4624 1.2792 1.3408 1.4571 1.0099 1.5204 1.0947 1.0917 1.0875 1.0934 1.087 1.0931 1.09 1.0888 1.0911 1.0929 1.0927 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 11 6 8 8 9 3 13 13 14 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 6 1 1 1 21 21 22 3 3 4 7 7 7 25 25 26 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 9 10 10 11 14 24 24 5 11 11 15 16 17 16 17 17 18 19 20 19 20 20 6 8 8 21 22 23 22 23 23 4 7 7 25 26 27 26 27 27 101.58 113.3127 119.665 124.5359 115.6332 110.1899 121.3707 118.6177 119.9999 125.2214 117.7142 117.0645 110.3556 108.8381 110.0658 108.9416 109.2741 109.3425 109.0972 111.4058 109.9817 108.6468 108.9314 108.7326 125.2137 120.0189 114.6062 111.0042 111.0234 105.0273 111.1026 109.0599 109.4224 124.4208 108.9705 126.6048 111.0262 110.9007 108.1942 108.7761 108.9544 108.945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 12 12 11 11 11 13 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 14 14 24 24 13 13 13 24 24 24 2 2 5 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 11 11 12 12 12 6 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 6 8 21 22 23 11 4 7 2 11 2 11 15 16 17 15 16 17 18 19 20 18 19 20 1 8 3 4 3 4 25 26 27 25 26 27 1 6 1 -175.8002 9.0726 61.2098 -62.8966 178.9369 175.0774 -6.0003 174.6782 1.5048 -178.4697 -173.6011 6.4243 -99.9216 140.58 20.7654 75.6076 -43.8908 -163.7054 123.6665 3.7227 -116.9131 -51.6171 -171.5609 67.8032 -1.1509 174.209 178.865 -0.4378 -2.3823 178.3149 61.4358 -59.6223 -179.0502 -117.2998 121.6421 2.2142 77.5645 -98.0578 -102.459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0231778499 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3143,2.0523,.1802;-2.5436,.3084,-1.4903;1.5948,.1409,-.3041;2.4436,-1.9507,-.0586;-2.416,-1.1086,.285;.3635,-.4563,-.4295;3.7776,-.1069,-.1973;-1.9541,-.1513,-.524;-3.6481,-1.8011,-.0337;-1.7047,-1.607,1.4471;-.5718,.379,-.2314;-1.9868,2.6304,.5528;2.6146,-.7623,-.1784;5.0551,-.7561,-.0374;-4.3353,-1.7503,.811;-3.4451,-2.8518,-.248;-4.1292,-1.3577,-.8993;-2.4354,-1.902,2.1975;-1.0729,-.8454,1.8944;-1.0913,-2.4753,1.2057;-2.4893,1.9819,1.2675;-2.5868,2.748,-.3444;-1.8596,3.6067,1.0174;3.7687,.8934,-.3251;5.669,-.6334,-.9297;4.9161,-1.8188,.1371;5.5942,-.3385,.8126; 0.000000 3.286519 0.000000 2.744568 4.308285 0.000000 4.866951 5.659067 2.270587 0.000000 3.797321 2.275086 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0.000000 2.847482 1.234512 3.617443 4.885852 1.340473 2.359592 5.813273 0.000000 4.986296 2.788551 5.758463 6.518570 1.462038 4.410396 7.869035 2.423709 0.000000 3.888100 3.631262 4.348161 5.174847 1.462367 3.301870 6.294293 2.481535 2.475063 0.000000 1.764244 2.362523 2.210295 3.914938 2.441960 1.279198 4.431413 1.520420 3.805349 2.868764 0.000000 1.832506 3.272036 4.504837 6.576192 3.533304 4.036409 6.526480 2.942150 4.456580 3.932399 2.787219 0.000000 4.167026 5.381847 1.387934 1.215500 5.312156 2.341001 1.340781 4.700248 6.641792 5.175586 3.449603 5.882615 0.000000 6.163775 7.751223 3.611236 2.836847 7.732935 4.771863 1.457125 7.125300 9.066924 7.462454 5.808133 7.977904 2.440282 0.000000 5.207794 3.308756 6.423588 7.404691 2.109331 5.153723 8.583861 3.017163 1.094670 2.871718 4.349109 4.307670 7.418399 9.840065 0.000000 5.774718 3.711540 6.194171 6.614166 2.088100 4.843666 8.182121 3.228643 1.091715 2.613636 4.465847 5.396767 6.907207 9.275460 1.779323 0.000000 5.281351 2.411055 5.977638 6.692457 2.100290 4.592337 8.079285 2.533393 1.087492 3.384822 4.032696 4.771800 6.841847 9.267952 1.779563 1.777902 0.000000 4.359068 4.235995 5.258466 6.211665 2.092912 4.296117 7.196882 3.195066 2.670005 1.093394 3.681711 4.011219 6.149550 8.383288 2.647773 2.793228 3.712785 0.000000 3.182070 3.850231 3.551361 4.600424 2.116730 2.769282 5.430989 2.621573 3.407203 1.087046 2.388391 3.597840 4.423435 6.630783 3.780356 3.660136 4.204645 1.771223 0.000000 4.771581 4.267266 4.670230 4.990764 2.103799 3.616736 6.417398 3.168624 2.804057 1.093131 3.541011 4.995752 5.233641 7.436227 3.387304 2.514121 3.673920 1.779323 1.771960 0.000000 2.444977 3.461276 4.840376 6.727246 3.045370 4.215340 6.908492 2.892617 3.884744 3.228809 2.995198 1.089951 6.158517 8.328349 3.603231 4.743617 4.408919 3.087298 3.034518 4.321541 0.000000 2.444417 2.693315 4.896725 6.881804 3.552046 4.261717 6.976688 2.786835 4.241471 4.321828 3.010280 1.088809 6.260771 8.426094 4.098270 5.279631 4.322261 4.460714 4.187487 5.344735 1.796677 0.000000 2.363315 4.294027 5.148315 7.334646 4.591213 4.909398 6.991777 4.027353 5.475390 4.856812 3.719938 1.091052 6.523452 8.435927 5.216112 6.409958 5.803874 4.816020 4.433393 5.930390 1.776251 1.779312 0.000000 4.303602 6.467770 2.315651 3.156941 6.649274 3.720349 1.009914 5.876739 8.062290 6.477605 4.405889 6.134080 2.028478 2.148187 8.682496 8.484827 8.281097 7.302037 5.546388 6.757250 6.615093 6.625685 6.463942 0.000000 6.680492 7.854058 4.026030 2.888850 8.012904 5.026032 2.111958 7.349434 9.268339 7.890579 6.143931 8.471413 2.778983 1.092888 10.113485 9.458151 9.357746 8.876093 7.155235 7.808137 8.859093 8.799753 8.998093 2.857671 0.000000 6.582107 8.134834 4.006476 2.869575 7.816509 5.045338 2.110288 7.386289 9.131591 7.373057 6.122298 8.351011 2.765379 1.092724 9.912071 9.224700 9.423545 8.267211 6.557686 7.222783 8.569980 8.868946 8.843750 2.876677 1.776857 0.000000 6.588351 8.487404 4.285575 3.884577 8.549301 5.569924 2.073754 7.886105 9.922662 8.260106 6.491425 8.418663 3.312940 1.089128 10.642039 10.188131 10.134474 9.129666 7.362124 8.311951 8.836249 8.907725 8.754365 2.307999 1.775910 1.775672 0.000000 C7H13N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5473,2.0064,.2276;-2.3123,-.1174,-1.7841;1.6312,.296,-.0836;2.794,-1.6904,-.1975;-2.4782,-1.139,.2551;.4571,-.4427,-.3593;3.8472,.3194,.067;-1.8826,-.3503,-.6504;-3.7223,-1.8252,-.0897;-2.0289,-1.3003,1.6374;-.5734,.306,-.2418;-2.3367,2.3909,.3169;2.7818,-.4801,-.0862;5.199,-.2213,.1269;-4.5814,-1.2857,.3216;-3.6994,-2.831,.3344;-3.8243,-1.8922,-1.1703;-2.8518,-1.0503,2.3125;-1.1871,-.6494,1.8595;-1.7277,-2.3362,1.8138;-2.8318,1.7747,1.0674;-2.8097,2.2778,-.6573;-2.3864,3.4364,.6251;3.6994,1.3169,.1223;5.4549,-.7407,-.8;5.3032,-.9189,.9614;5.8907,.6076,.2705; 1.0313296 0.3143903 0.2699426 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 6.82D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 27 MxSgA2= 27. 1 -2.48099613e-03 9.24436238e-01 2.06560906e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007724847 0.008148783 0.002458537 -0.010318660 0.007022309 -0.015712590 0.007825671 0.015611995 0.000926810 -0.000782055 -0.016407841 0.001940510 -0.001628449 -0.000685009 0.001266990 -0.009005876 -0.016047601 -0.004769570 0.003396674 0.004672758 -0.000344500 0.007049728 -0.002741879 0.007941742 -0.007452078 -0.002939446 -0.002226168 0.003535039 -0.002454875 0.008231920 -0.007074787 0.003159879 0.000135396 -0.007312879 0.003195268 0.001880733 0.007331791 0.002586351 -0.000935220 0.007570424 -0.003232794 0.001044096 -0.000951078 0.000462492 0.001984488 0.001386438 -0.002090090 -0.000109203 0.000592289 0.001492667 -0.001405686 -0.002172351 -0.000624180 0.001330444 0.001279648 0.001668742 -0.000604966 0.001065635 -0.001642089 -0.001606996 -0.000191447 -0.001789860 0.000721719 -0.000654974 -0.001213847 -0.002304265 0.001161059 0.001882224 0.000813907 -0.002265077 0.002014606 -0.000478436 0.000840043 0.000429134 -0.002262511 -0.001763011 -0.001729115 0.000133890 0.000813437 0.001251421 0.001948930 0.016407841 0.005122051 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1062.92555698204 -1062.92556545265 -0.000008470607 -1062.92556552677 -0.000000074122 -1062.92556554013 -0.000000013361 -1062.92556554353 -0.000000003402 -1062.92556554398 -0.000000000448 -1062.92556554401 -0.000000000031 -1062.92556554405 -0.000000000034 -1062.92556554 8 1.059722326057e+03 -4.589857379463e+03 1.423205294616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT87775.800S 2023-10-16T13:56:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N N N C C C C C C C H H H H H H H H H H H H H -0.085425 -0.417330 0.196856 -0.434887 0.020918 -0.342963 -0.363503 -0.060909 -0.285355 -0.369742 0.162008 -0.632676 0.314907 -0.258626 0.172181 0.174714 0.180851 0.167140 0.191063 0.193270 0.213950 0.227597 0.210586 0.325942 0.163251 0.173819 0.162362 -0.00000 -88.87821 -19.20282 -19.11195 -19.10977 -14.38310 -14.36709 -14.34901 -10.33153 -10.29851 -10.26154 -10.20487 -10.20108 -10.20083 -10.19931 -7.96384 -5.92768 -5.92358 -5.91814 -1.14234 -1.06213 -1.04939 -0.95748 -0.94902 -0.90446 -0.80593 -0.74115 -0.72623 -0.71366 -0.67828 -0.63912 -0.59592 -0.56158 -0.54031 -0.52650 -0.49740 -0.49286 -0.48589 -0.47466 -0.46397 -0.45199 -0.44218 -0.43470 -0.42634 -0.41533 -0.41115 -0.40696 -0.39870 -0.39762 -0.38965 -0.38335 -0.35586 -0.32622 -0.30992 -0.30293 -0.28010 -0.27495 -0.26398 -0.24847 -0.03701 -0.01997 0.00065 0.00309 0.01910 0.02454 0.02892 0.03205 0.03651 0.04320 0.04644 0.04833 0.05368 0.05579 0.05952 0.06101 0.06914 0.07669 0.07759 0.08400 0.08555 0.08801 0.09520 0.09918 0.10615 0.11717 0.11946 0.12130 0.12421 0.13144 0.13628 0.14062 0.14805 0.14876 0.15230 0.15755 0.16191 0.16868 0.17683 0.18325 0.18886 0.19363 0.19398 0.20003 0.20193 0.20817 0.20855 0.21623 0.21823 0.21906 0.22803 0.23227 0.23547 0.24275 0.24598 0.25272 0.25712 0.25906 0.26504 0.27013 0.28169 0.28675 0.29202 0.29811 0.30068 0.30335 0.30867 0.31378 0.31786 0.32278 0.32896 0.33376 0.34510 0.34827 0.35662 0.36492 0.36981 0.37679 0.39600 0.39952 0.41140 0.41487 0.42258 0.43143 0.43601 0.44223 0.46026 0.46335 0.46660 0.47121 0.48246 0.49595 0.51074 0.52208 0.52928 0.54814 0.55794 0.56130 0.56860 0.57269 0.59183 0.60088 0.61730 0.61985 0.62275 0.63286 0.65001 0.65230 0.65443 0.66400 0.67403 0.69236 0.69559 0.70688 0.71393 0.73228 0.74079 0.74738 0.75667 0.76445 0.77349 0.78061 0.79283 0.81444 0.82086 0.83596 0.84373 0.84873 0.87028 0.87533 0.89168 0.90005 0.91389 0.92945 0.94291 0.96801 0.98641 0.98995 1.02983 1.03910 1.05080 1.05404 1.08812 1.09123 1.10865 1.10924 1.13086 1.13512 1.13909 1.16278 1.17915 1.18830 1.20494 1.21112 1.22686 1.25777 1.26245 1.28644 1.29521 1.31902 1.33543 1.34197 1.34889 1.37075 1.38785 1.41867 1.43134 1.44129 1.44973 1.45331 1.47800 1.48657 1.49631 1.50179 1.52227 1.54714 1.54875 1.55201 1.56039 1.56840 1.57348 1.58529 1.58715 1.60570 1.63850 1.64463 1.66010 1.66138 1.68586 1.69708 1.70403 1.72396 1.73361 1.74801 1.75742 1.76107 1.78856 1.79334 1.79784 1.81380 1.82372 1.83829 1.85267 1.87271 1.88187 1.91283 1.92409 1.94020 1.98309 1.99701 2.02538 2.02848 2.05227 2.05831 2.06414 2.06706 2.08782 2.11874 2.13869 2.14325 2.20031 2.21603 2.22310 2.24340 2.28864 2.29743 2.33999 2.39583 2.40217 2.42875 2.44492 2.44937 2.46212 2.47853 2.48229 2.50396 2.50980 2.51161 2.51994 2.52612 2.53601 2.54023 2.55522 2.57418 2.58160 2.58992 2.60141 2.61005 2.63042 2.66329 2.67702 2.70944 2.72164 2.72744 2.73145 2.76629 2.77565 2.79341 2.84498 2.87392 2.87729 2.88884 2.89450 2.90198 2.94320 2.94977 2.97511 2.98374 2.98870 3.00415 3.02664 3.07933 3.09464 3.12678 3.13617 3.21508 3.30149 3.34176 3.36024 3.37814 3.39947 3.44512 3.46520 3.51613 3.60226 3.60342 3.66622 3.70588 3.73319 3.73974 3.74744 3.76651 3.77983 3.80380 3.81867 3.82545 3.86482 3.89567 3.93139 3.93865 4.01935 4.04883 4.11557 4.36992 4.63662 4.82752 4.84881 4.90701 4.96295 4.99253 5.03962 5.09751 5.19980 5.23055 5.44416 5.71765 5.76281 5.85288 7.96917 17.30946 17.46708 17.49035 23.80272 23.86005 23.88116 23.91671 23.92591 23.93322 23.96229 35.51913 35.53578 35.59956 49.88399 50.00506 50.01423 189.14212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N N N C C C C C C C H H H H H H H H H H H H H -0.013369 -0.420369 0.128158 -0.438732 0.020522 -0.267861 -0.404015 -0.101724 -0.279425 -0.385771 0.079578 -0.633255 0.352429 -0.265120 0.183379 0.171176 0.185483 0.174512 0.205092 0.188723 0.216696 0.229419 0.215066 0.344164 0.176053 0.174384 0.164807 -0.00000 -6.88680883e-01 1.49637672e+00 2.50127069e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7505 3.8034 6.3576 7.6124 -57.5851 -87.7959 -97.0001 15.0686 -10.6480 -2.3391 23.2086 -7.0022 -16.2064 15.0686 -10.6480 -2.3391 90.5678 24.4059 20.4442 -42.9751 27.2671 37.5207 13.4488 -6.4631 10.0347 -0.3817 -3110.4932 -1017.8085 -425.5888 192.5028 -39.4139 45.2316 4.2186 -48.6021 -8.6579 -776.4140 -758.2888 -244.1371 -3.4744 -3.3567 2.3928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1062.9255655 4.548E-9 4.365E-6 18.0022373,-6.3195315,-11.6827058,10.6368024,-7.8764079,-0.8854171 C01 [X(C7H13N3O3S1)] -0.4809541 1.1867683 2.7074054 0.000001410 -0.000005888 0.000004056 0.000002459 0.000004971 0.000005806 0.000012380 0.000007838 0.000008071 0.000000147 0.000000030 -0.000003626 0.000001770 0.000002864 -0.000000694 -0.000011905 -0.000008546 -0.000006259 -0.000003954 -0.000003200 0.000000974 0.000001811 0.000002391 -0.000006878 -0.000008122 0.000001906 -0.000008948 0.000000306 -0.000002600 -0.000002054 -0.000000302 0.000007283 0.000003672 -0.000002200 0.000002513 0.000005038 0.000002313 0.000005023 0.000001200 0.000001519 -0.000001407 0.000002122 0.000000870 0.000000105 -0.000003378 0.000000285 0.000001773 -0.000007728 0.000002321 0.000004568 -0.000004890 -0.000000581 -0.000005322 -0.000005246 -0.000001856 -0.000004623 -0.000002610 -0.000001315 -0.000002208 -0.000006467 0.000000441 -0.000002886 0.000004133 0.000001816 0.000001104 0.000006689 0.000001272 -0.000003451 0.000009124 0.000000620 -0.000001142 0.000003868 -0.000000302 0.000002385 0.000001308 -0.000001570 -0.000001932 -0.000000796 0.000000369 -0.000001550 0.000003512 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3232,1.8804,.5091;-2.3117,.1633,-1.6747;1.7166,.0926,-.1318;2.7328,-1.9303,-.5635;-2.4656,-1.111,.218;.4838,-.5263,-.4439;3.9332,-.0454,-.0891;-1.8537,-.247,-.6043;-3.7673,-1.6641,-.1522;-1.9729,-1.4851,1.543;-.4866,.2638,-.178;-2.0765,2.3623,.7367;2.8094,-.7477,-.2934;5.2454,-.674,-.1679;-4.5694,-1.1313,.3685;-3.7972,-2.7171,.1342;-3.9175,-1.5784,-1.2259;-2.7484,-1.2765,2.2851;-1.0795,-.9248,1.8069;-1.7376,-2.5523,1.5665;-2.5823,1.6834,1.4231;-2.5952,2.4117,-.2194;-2.0408,3.3578,1.1819;3.8575,.943,.1041;5.4268,-1.0792,-1.1665;5.3345,-1.4828,.5614;5.9984,.0824,.0491; Gaussian 16 GINC-CIBELES2-322 VALENTIN Optimization Oxamyl/ CONF3 octanol EM64L-G16RevC.01 75 C1[X(C7H13N3O3S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3232,1.8804,.5091;-2.3117,.1633,-1.6747;1.7166,.0926,-.1318;2.7328,-1.9303,-.5635;-2.4656,-1.111,.218;.4838,-.5263,-.4439;3.9332,-.0454,-.0891;-1.8537,-.247,-.6043;-3.7673,-1.6641,-.1522;-1.9729,-1.4851,1.543;-.4866,.2638,-.178;-2.0765,2.3623,.7367;2.8094,-.7477,-.2934;5.2454,-.674,-.1679;-4.5694,-1.1313,.3685;-3.7972,-2.7171,.1342;-3.9175,-1.5784,-1.2259;-2.7483,-1.2765,2.2851;-1.0795,-.9248,1.8069;-1.7376,-2.5523,1.5665;-2.5823,1.6834,1.4231;-2.5952,2.4117,-.2194;-2.0408,3.3578,1.1819;3.8575,.943,.1041;5.4268,-1.0792,-1.1665;5.3345,-1.4828,.5614;5.9984,.0824,.0491; Optimization Oxamyl/ CONF3 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/octanol/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1.7642 1.8325 1.2345 1.4143 1.3879 1.2155 1.3405 1.462 1.4624 1.2792 1.3408 1.4571 1.0099 1.5204 1.0947 1.0917 1.0875 1.0934 1.087 1.0931 1.09 1.0888 1.0911 1.0929 1.0927 1.0891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 11 6 8 8 9 3 13 13 14 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 6 1 1 1 21 21 22 3 3 4 7 7 7 25 25 26 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 9 10 10 11 14 24 24 5 11 11 15 16 17 16 17 17 18 19 20 19 20 20 6 8 8 21 22 23 22 23 23 4 7 7 25 26 27 26 27 27 101.58 113.3127 119.665 124.5359 115.6332 110.1899 121.3707 118.6177 119.9999 125.2214 117.7142 117.0645 110.3556 108.8381 110.0658 108.9416 109.2741 109.3425 109.0972 111.4058 109.9817 108.6468 108.9314 108.7326 125.2137 120.0189 114.6062 111.0042 111.0234 105.0273 111.1026 109.0599 109.4224 124.4208 108.9705 126.6048 111.0262 110.9007 108.1942 108.7761 108.9544 108.945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 12 12 11 11 11 13 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 14 14 24 24 13 13 13 24 24 24 2 2 5 5 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 12 12 12 6 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 11 6 8 21 22 23 11 4 7 2 11 2 11 15 16 17 15 16 17 18 19 20 18 19 20 1 8 3 4 3 4 25 26 27 25 26 27 1 6 1 6 -175.8002 9.0726 61.2098 -62.8966 178.9369 175.0774 -6.0003 174.6782 1.5048 -178.4697 -173.6011 6.4243 -99.9216 140.58 20.7654 75.6076 -43.8908 -163.7054 123.6665 3.7227 -116.9131 -51.6171 -171.5609 67.8032 -1.1509 174.209 178.865 -0.4378 -2.3823 178.3149 61.4358 -59.6223 -179.0502 -117.2998 121.6421 2.2142 77.5645 -98.0578 -102.459 81.9187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00009 0.00027 0.00079 0.00263 0.00312 0.00530 0.00663 0.00794 0.01245 0.01458 0.01671 0.01930 0.03347 0.04685 0.05454 0.05895 0.05949 0.06020 0.06043 0.06049 0.06188 0.07884 0.07898 0.07943 0.10549 0.11826 0.12655 0.12953 0.13110 0.13129 0.13945 0.14903 0.16274 0.16747 0.16879 0.17329 0.17741 0.17886 0.18067 0.18705 0.18942 0.19657 0.20756 0.21461 0.22318 0.22856 0.23629 0.26367 0.26885 0.30640 0.32817 0.33012 0.33122 0.33168 0.33422 0.33758 0.34036 0.34144 0.34349 0.34692 0.34796 0.34894 0.35792 0.36088 0.36981 0.39466 0.41462 0.45031 0.46477 0.47074 0.51458 0.52149 0.70189 0.74494 0.80746 Angle between quadratic step and forces= 72.75 degrees. 1 2 0.00027049 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.33394 3.46293 2.33289 2.67264 2.62281 2.29696 2.53313 2.76285 2.76347 2.41733 2.53371 2.75357 1.90846 2.87318 2.06863 2.06304 2.05506 2.06621 2.05422 2.06572 2.05971 2.05755 2.06179 2.06526 2.06495 2.05815 1.77291 1.97768 2.08855 2.17356 2.01818 1.92318 2.11832 2.07027 2.09439 2.18553 2.05450 2.04316 1.92607 1.89958 1.92101 1.90139 1.90719 1.90839 1.90410 1.94440 1.91954 1.89625 1.90121 1.89774 2.18539 2.09472 2.00026 1.93739 1.93772 1.83307 1.93911 1.90345 1.90978 2.17155 1.90189 2.20967 1.93777 1.93558 1.88834 1.89850 1.90161 1.90145 -3.06829 0.15835 1.06831 -1.09775 3.12304 3.05568 -0.10473 3.04871 0.02626 -3.11488 -3.02991 0.11213 -1.74396 2.45358 0.36242 1.31960 -0.76604 -2.85720 2.15839 0.06497 -2.04052 -0.90089 -2.99430 1.18339 -0.02009 3.04052 3.12178 -0.00764 -0.04158 3.11218 1.07226 -1.04061 -3.12502 -2.04727 2.12305 0.03864 1.35376 -1.71143 -1.78825 1.42975 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00008 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00004 -0.00004 -0.00006 -0.00005 -0.00007 -0.00006 -0.00041 -0.00038 0.00008 0.00005 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 0.00005 0.00006 0.00007 0.00021 0.00022 0.00021 0.00012 0.00013 0.00012 -0.00003 -0.00002 -0.00024 -0.00020 -0.00014 -0.00011 0.00003 0.00003 0.00003 -0.00007 -0.00006 -0.00007 -0.00003 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00008 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00004 -0.00004 -0.00006 -0.00005 -0.00007 -0.00006 -0.00041 -0.00038 0.00008 0.00005 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 0.00005 0.00006 0.00007 0.00021 0.00022 0.00021 0.00012 0.00013 0.00012 -0.00003 -0.00002 -0.00024 -0.00020 -0.00014 -0.00011 0.00003 0.00003 0.00003 -0.00007 -0.00006 -0.00007 -0.00003 -0.00004 -0.00001 -0.00001 3.33391 3.46294 2.33288 2.67272 2.62280 2.29697 2.53312 2.76287 2.76348 2.41734 2.53370 2.75357 1.90846 2.87317 2.06862 2.06304 2.05506 2.06621 2.05422 2.06572 2.05971 2.05755 2.06178 2.06526 2.06495 2.05815 1.77291 1.97767 2.08854 2.17356 2.01819 1.92313 2.11831 2.07027 2.09440 2.18553 2.05450 2.04316 1.92607 1.89957 1.92100 1.90139 1.90722 1.90839 1.90409 1.94440 1.91955 1.89624 1.90121 1.89774 2.18539 2.09473 2.00025 1.93738 1.93772 1.83307 1.93911 1.90345 1.90980 2.17155 1.90191 2.20966 1.93777 1.93557 1.88835 1.89850 1.90161 1.90146 -3.06833 0.15830 1.06825 -1.09780 3.12297 3.05561 -0.10514 3.04833 0.02634 -3.11483 -3.02993 0.11209 -1.74400 2.45356 0.36241 1.31965 -0.76598 -2.85713 2.15860 0.06519 -2.04031 -0.90077 -2.99417 1.18351 -0.02012 3.04050 3.12155 -0.00784 -0.04172 3.11207 1.07228 -1.04057 -3.12499 -2.04734 2.12299 0.03858 1.35372 -1.71147 -1.78826 1.42974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001344 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.484629e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1.7642 1.8325 1.2345 1.4143 1.3879 1.2155 1.3405 1.462 1.4624 1.2792 1.3408 1.4571 1.0099 1.5204 1.0947 1.0917 1.0875 1.0934 1.087 1.0931 1.09 1.0888 1.0911 1.0929 1.0927 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 11 6 8 8 9 3 13 13 14 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 6 1 1 1 21 21 22 3 3 4 7 7 7 25 25 26 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 9 10 10 11 14 24 24 5 11 11 15 16 17 16 17 17 18 19 20 19 20 20 6 8 8 21 22 23 22 23 23 4 7 7 25 26 27 26 27 27 101.58 113.3127 119.665 124.5359 115.6332 110.1899 121.3707 118.6177 119.9999 125.2214 117.7142 117.0645 110.3556 108.8381 110.0658 108.9416 109.2741 109.3425 109.0972 111.4058 109.9817 108.6468 108.9314 108.7326 125.2137 120.0189 114.6062 111.0042 111.0234 105.0273 111.1026 109.0599 109.4224 124.4208 108.9705 126.6048 111.0262 110.9007 108.1942 108.7761 108.9544 108.945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 12 12 11 11 11 13 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 14 14 24 24 13 13 13 24 24 24 2 2 5 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 11 11 12 12 12 6 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 6 8 21 22 23 11 4 7 2 11 2 11 15 16 17 15 16 17 18 19 20 18 19 20 1 8 3 4 3 4 25 26 27 25 26 27 1 6 1 -175.8002 9.0726 61.2098 -62.8966 178.9369 175.0774 -6.0003 174.6782 1.5048 -178.4697 -173.6011 6.4243 -99.9216 140.58 20.7654 75.6076 -43.8908 -163.7054 123.6665 3.7227 -116.9131 -51.6171 -171.5609 67.8032 -1.1509 174.209 178.865 -0.4378 -2.3823 178.3149 61.4358 -59.6223 -179.0502 -117.2998 121.6421 2.2142 77.5645 -98.0578 -102.459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 58 58 1044.0212938429 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0235254969 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.416497 0.000000 2.787101 4.314322 0.000000 5.001119 5.573637 2.304571 0.000000 3.690944 2.286852 4.365947 5.320249 0.000000 2.711382 3.131364 1.414302 2.654007 3.078725 0.000000 4.709901 6.446438 2.221251 2.284450 6.494114 3.500762 0.000000 2.847482 1.234512 3.617443 4.885852 1.340473 2.359592 5.813273 0.000000 4.986296 2.788551 5.758463 6.518570 1.462038 4.410396 7.869035 2.423709 0.000000 3.888100 3.631262 4.348161 5.174847 1.462367 3.301870 6.294293 2.481535 2.475063 0.000000 1.764244 2.362523 2.210295 3.914938 2.441960 1.279198 4.431413 1.520420 3.805349 2.868764 0.000000 1.832506 3.272036 4.504837 6.576192 3.533304 4.036409 6.526480 2.942150 4.456580 3.932399 2.787219 0.000000 4.167026 5.381847 1.387934 1.215500 5.312156 2.341001 1.340781 4.700248 6.641792 5.175586 3.449603 5.882615 0.000000 6.163775 7.751223 3.611236 2.836847 7.732935 4.771863 1.457125 7.125300 9.066924 7.462454 5.808133 7.977904 2.440282 0.000000 5.207794 3.308756 6.423588 7.404691 2.109331 5.153723 8.583861 3.017163 1.094670 2.871718 4.349109 4.307670 7.418399 9.840065 0.000000 5.774718 3.711540 6.194171 6.614166 2.088100 4.843666 8.182121 3.228643 1.091715 2.613636 4.465847 5.396767 6.907207 9.275460 1.779323 0.000000 5.281351 2.411055 5.977638 6.692457 2.100290 4.592337 8.079285 2.533393 1.087492 3.384822 4.032696 4.771800 6.841847 9.267952 1.779563 1.777902 0.000000 4.359068 4.235995 5.258466 6.211665 2.092912 4.296117 7.196882 3.195066 2.670005 1.093394 3.681711 4.011219 6.149550 8.383288 2.647773 2.793228 3.712785 0.000000 3.182070 3.850231 3.551361 4.600424 2.116730 2.769282 5.430989 2.621573 3.407203 1.087046 2.388391 3.597840 4.423435 6.630783 3.780356 3.660136 4.204645 1.771223 0.000000 4.771581 4.267266 4.670230 4.990764 2.103799 3.616736 6.417398 3.168624 2.804057 1.093131 3.541011 4.995752 5.233641 7.436227 3.387304 2.514121 3.673920 1.779323 1.771960 0.000000 2.444977 3.461276 4.840376 6.727246 3.045370 4.215340 6.908492 2.892617 3.884744 3.228809 2.995198 1.089951 6.158517 8.328349 3.603231 4.743617 4.408919 3.087298 3.034518 4.321541 0.000000 2.444417 2.693315 4.896725 6.881804 3.552046 4.261717 6.976688 2.786835 4.241471 4.321828 3.010280 1.088809 6.260771 8.426094 4.098270 5.279631 4.322261 4.460714 4.187487 5.344735 1.796677 0.000000 2.363315 4.294027 5.148315 7.334646 4.591213 4.909398 6.991777 4.027353 5.475390 4.856812 3.719938 1.091052 6.523452 8.435927 5.216112 6.409958 5.803874 4.816020 4.433393 5.930390 1.776251 1.779312 0.000000 4.303602 6.467770 2.315651 3.156941 6.649274 3.720349 1.009914 5.876739 8.062290 6.477605 4.405889 6.134080 2.028478 2.148187 8.682496 8.484827 8.281097 7.302037 5.546388 6.757250 6.615093 6.625685 6.463942 0.000000 6.680492 7.854058 4.026030 2.888850 8.012904 5.026032 2.111958 7.349434 9.268339 7.890579 6.143931 8.471413 2.778983 1.092888 10.113485 9.458151 9.357746 8.876093 7.155235 7.808137 8.859093 8.799753 8.998093 2.857671 0.000000 6.582107 8.134834 4.006476 2.869575 7.816509 5.045338 2.110288 7.386289 9.131591 7.373057 6.122298 8.351011 2.765379 1.092724 9.912071 9.224700 9.423545 8.267211 6.557686 7.222783 8.569980 8.868946 8.843750 2.876677 1.776857 0.000000 6.588351 8.487404 4.285575 3.884577 8.549301 5.569924 2.073754 7.886105 9.922662 8.260106 6.491425 8.418663 3.312940 1.089128 10.642039 10.188131 10.134474 9.129666 7.362124 8.311951 8.836249 8.907725 8.754365 2.307999 1.775910 1.775672 0.000000 C7H13N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5473,2.0064,.2276;-2.3123,-.1174,-1.7841;1.6312,.296,-.0836;2.794,-1.6904,-.1975;-2.4782,-1.139,.2551;.4571,-.4427,-.3593;3.8472,.3194,.067;-1.8826,-.3503,-.6504;-3.7223,-1.8252,-.0897;-2.0289,-1.3003,1.6374;-.5734,.306,-.2418;-2.3367,2.3909,.3169;2.7818,-.4801,-.0862;5.199,-.2213,.1269;-4.5814,-1.2857,.3216;-3.6994,-2.831,.3344;-3.8243,-1.8922,-1.1703;-2.8518,-1.0503,2.3125;-1.1871,-.6494,1.8595;-1.7277,-2.3362,1.8138;-2.8318,1.7747,1.0674;-2.8097,2.2778,-.6573;-2.3864,3.4364,.6251;3.6994,1.3169,.1223;5.4549,-.7407,-.8;5.3032,-.9189,.9614;5.8907,.6076,.2705; 1.0313296 0.3143903 0.2699426 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 6.82D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1062.92556554405 -1062.92556554 1 1.059722327544e+03 -4.589857376478e+03 1.423205290144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3061849670. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 77815 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.32D-14 1.19D-09 XBig12= 1.32D+02 4.49D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.32D-14 1.19D-09 XBig12= 3.59D+01 1.04D+00. 81 vectors produced by pass 2 Test12= 2.32D-14 1.19D-09 XBig12= 2.98D-01 5.93D-02. 81 vectors produced by pass 3 Test12= 2.32D-14 1.19D-09 XBig12= 1.00D-03 3.39D-03. 81 vectors produced by pass 4 Test12= 2.32D-14 1.19D-09 XBig12= 3.04D-06 1.22D-04. 71 vectors produced by pass 5 Test12= 2.32D-14 1.19D-09 XBig12= 5.42D-09 5.95D-06. 26 vectors produced by pass 6 Test12= 2.32D-14 1.19D-09 XBig12= 7.27D-12 3.74D-07. 3 vectors produced by pass 7 Test12= 2.32D-14 1.19D-09 XBig12= 8.99D-15 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 505 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.803 -7.062 189.998 -1.098 -2.261 151.679 219.771 -9.196 217.630 -0.224 -1.235 173.732 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18004S 2023-10-16T14:09:35.000 -88.87821 -19.20282 -19.11195 -19.10977 -14.38310 -14.36709 -14.34901 -10.33153 -10.29851 -10.26154 -10.20487 -10.20108 -10.20083 -10.19931 -7.96384 -5.92768 -5.92358 -5.91814 -1.14234 -1.06213 -1.04939 -0.95748 -0.94902 -0.90446 -0.80593 -0.74115 -0.72623 -0.71366 -0.67828 -0.63912 -0.59592 -0.56158 -0.54031 -0.52650 -0.49740 -0.49286 -0.48589 -0.47466 -0.46397 -0.45199 -0.44218 -0.43470 -0.42634 -0.41533 -0.41115 -0.40696 -0.39870 -0.39762 -0.38965 -0.38335 -0.35586 -0.32622 -0.30992 -0.30293 -0.28010 -0.27495 -0.26398 -0.24847 -0.03701 -0.01997 0.00065 0.00309 0.01910 0.02454 0.02892 0.03205 0.03651 0.04320 0.04644 0.04833 0.05368 0.05579 0.05952 0.06101 0.06914 0.07669 0.07759 0.08400 0.08555 0.08801 0.09520 0.09918 0.10615 0.11717 0.11946 0.12130 0.12421 0.13144 0.13628 0.14062 0.14805 0.14876 0.15230 0.15755 0.16191 0.16868 0.17683 0.18325 0.18886 0.19363 0.19398 0.20003 0.20193 0.20817 0.20855 0.21623 0.21823 0.21906 0.22803 0.23227 0.23547 0.24275 0.24598 0.25272 0.25712 0.25906 0.26504 0.27013 0.28169 0.28675 0.29202 0.29811 0.30068 0.30335 0.30867 0.31378 0.31786 0.32278 0.32896 0.33376 0.34510 0.34827 0.35662 0.36492 0.36981 0.37679 0.39600 0.39952 0.41139 0.41487 0.42258 0.43143 0.43601 0.44223 0.46026 0.46335 0.46660 0.47121 0.48246 0.49595 0.51074 0.52208 0.52928 0.54814 0.55794 0.56130 0.56860 0.57269 0.59183 0.60088 0.61730 0.61985 0.62275 0.63286 0.65001 0.65230 0.65443 0.66400 0.67403 0.69236 0.69559 0.70688 0.71393 0.73228 0.74079 0.74738 0.75667 0.76445 0.77349 0.78061 0.79283 0.81444 0.82086 0.83596 0.84373 0.84873 0.87028 0.87533 0.89168 0.90005 0.91389 0.92945 0.94291 0.96801 0.98641 0.98995 1.02983 1.03910 1.05080 1.05404 1.08812 1.09123 1.10865 1.10924 1.13086 1.13512 1.13909 1.16278 1.17915 1.18830 1.20494 1.21112 1.22686 1.25777 1.26245 1.28644 1.29521 1.31902 1.33543 1.34197 1.34889 1.37075 1.38785 1.41867 1.43134 1.44129 1.44973 1.45331 1.47800 1.48657 1.49631 1.50179 1.52227 1.54714 1.54875 1.55201 1.56039 1.56840 1.57348 1.58529 1.58715 1.60570 1.63850 1.64463 1.66010 1.66138 1.68586 1.69708 1.70403 1.72396 1.73361 1.74801 1.75742 1.76107 1.78856 1.79334 1.79784 1.81380 1.82372 1.83829 1.85267 1.87271 1.88187 1.91283 1.92409 1.94020 1.98309 1.99701 2.02538 2.02848 2.05227 2.05831 2.06414 2.06706 2.08782 2.11874 2.13869 2.14325 2.20031 2.21603 2.22310 2.24340 2.28864 2.29743 2.33999 2.39583 2.40217 2.42875 2.44492 2.44937 2.46212 2.47853 2.48229 2.50396 2.50980 2.51161 2.51994 2.52612 2.53601 2.54023 2.55522 2.57418 2.58160 2.58992 2.60141 2.61005 2.63042 2.66329 2.67702 2.70944 2.72164 2.72744 2.73145 2.76629 2.77565 2.79341 2.84498 2.87392 2.87729 2.88884 2.89450 2.90198 2.94320 2.94977 2.97511 2.98374 2.98870 3.00415 3.02664 3.07933 3.09464 3.12678 3.13617 3.21508 3.30149 3.34176 3.36024 3.37814 3.39947 3.44512 3.46520 3.51613 3.60226 3.60342 3.66622 3.70588 3.73319 3.73974 3.74744 3.76651 3.77983 3.80380 3.81867 3.82545 3.86482 3.89567 3.93139 3.93865 4.01935 4.04883 4.11557 4.36992 4.63662 4.82752 4.84881 4.90701 4.96295 4.99253 5.03962 5.09751 5.19980 5.23055 5.44416 5.71765 5.76281 5.85288 7.96917 17.30946 17.46708 17.49035 23.80272 23.86005 23.88116 23.91671 23.92591 23.93322 23.96229 35.51913 35.53578 35.59955 49.88399 50.00506 50.01423 189.14212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N N N C C C C C C C H H H H H H H H H H H H H -0.013369 -0.420369 0.128158 -0.438732 0.020522 -0.267861 -0.404015 -0.101724 -0.279425 -0.385771 0.079578 -0.633255 0.352429 -0.265120 0.183379 0.171176 0.185483 0.174512 0.205092 0.188723 0.216696 0.229419 0.215067 0.344164 0.176053 0.174384 0.164807 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O N N N C C C C C C C -0.013369 -0.420369 0.128158 -0.438732 0.020522 -0.267861 -0.059851 -0.101724 0.260613 0.182555 0.079578 0.027927 0.352429 0.250123 0.00000 -6.88680521e-01 1.49637486e+00 2.50127022e+00 2.23802533e+02 -7.06165693e+00 1.89998385e+02 -1.09825847e+00 -2.26145200e+00 1.51678686e+02 -18.4202 -10.1399 -0.0018 -0.0018 -0.0017 4.0225 26.3604 36.3041 43.8936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9713 34.2309 43.1045 46.3114 63.1151 74.5787 84.4704 96.4247 113.2197 134.9349 156.6091 172.9055 204.1470 214.9650 249.1068 276.9055 304.3759 329.3823 343.0989 383.8169 397.4086 448.4279 511.1419 575.8153 625.9562 688.2551 692.0975 726.6190 764.1283 794.0646 865.9822 930.2468 951.9120 991.8976 1006.4882 1068.7786 1077.7284 1100.0849 1119.4072 1155.2503 1168.8310 1197.6758 1217.3948 1244.8916 1277.1042 1372.0161 1434.8622 1446.6886 1459.3575 1463.3516 1472.1516 1472.9860 1474.0585 1475.0641 1485.3723 1491.8099 1496.0066 1528.1902 1533.8134 1630.7409 1660.3965 1747.4259 3032.2316 3037.4577 3038.3071 3055.3994 3092.8242 3096.0608 3100.2561 3142.4243 3142.4704 3157.4839 3158.1651 3159.8241 3617.6310 1.8446 5.1553 3.7869 1.9296 3.2788 1.5868 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1062.9255655 3.07E-9 4.363E-6 0.2105576 0.2282071 -1062.6973584 -1062.6964143 -1062.7635933 18.0022357,-6.319529,-11.6827067,10.6367959,-7.8764091,-0.8854147 C01 [X(C7H13N3O3S1)] -0.4809538 1.1867665 2.7074047 0.2224818 -0.1856946 -0.0633321 0.3573392 -0.6043201 -0.1949141 0.1342471 -0.1906957 -0.1222369 -0.9843073 0.123959 -0.5368968 -0.1530182 -0.8670143 0.4616033 -0.1411874 0.6913294 -1.7716443 -2.8901998 0.7974889 0.1782038 0.2278002 -0.6626846 -0.1026553 -0.1051876 -0.0598126 -0.2020079 -0.9940086 0.0260341 0.0076877 0.0466896 -1.8422267 -0.3257053 0.0150419 -0.2995126 -0.5868891 -0.7948258 -0.413852 0.2911656 -0.3505336 -0.9212601 0.615586 0.0754335 0.4186028 -0.9771618 0.8136752 0.040041 0.0551506 0.9309359 -0.9167014 -0.2342878 0.4546343 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-0.000001574 -0.000001931 -0.000000795 0.000000366 -0.000001549 0.000003513 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3232,1.8804,.5091;-2.3117,.1633,-1.6747;1.7166,.0926,-.1318;2.7328,-1.9303,-.5635;-2.4656,-1.111,.218;.4838,-.5263,-.4439;3.9332,-.0454,-.0891;-1.8537,-.247,-.6043;-3.7673,-1.6641,-.1522;-1.9729,-1.4851,1.543;-.4866,.2638,-.178;-2.0765,2.3623,.7367;2.8094,-.7477,-.2934;5.2454,-.674,-.1679;-4.5694,-1.1313,.3685;-3.7972,-2.7171,.1342;-3.9175,-1.5784,-1.2259;-2.7484,-1.2765,2.2851;-1.0795,-.9248,1.8069;-1.7376,-2.5523,1.5665;-2.5823,1.6834,1.4231;-2.5952,2.4117,-.2194;-2.0408,3.3578,1.1819;3.8575,.943,.1041;5.4268,-1.0792,-1.1665;5.3345,-1.4828,.5614;5.9984,.0824,.0491; Gaussian 16 16-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13N3O3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3232,1.8804,.5091;-2.3117,.1633,-1.6747;1.7166,.0926,-.1318;2.7328,-1.9303,-.5635;-2.4656,-1.111,.218;.4838,-.5263,-.4439;3.9332,-.0454,-.0891;-1.8537,-.247,-.6043;-3.7673,-1.6641,-.1522;-1.9729,-1.4851,1.543;-.4866,.2638,-.178;-2.0765,2.3623,.7367;2.8094,-.7477,-.2934;5.2454,-.674,-.1679;-4.5694,-1.1313,.3685;-3.7972,-2.7171,.1342;-3.9175,-1.5784,-1.2259;-2.7483,-1.2765,2.2851;-1.0795,-.9248,1.8069;-1.7376,-2.5523,1.5665;-2.5823,1.6834,1.4231;-2.5952,2.4117,-.2194;-2.0408,3.3578,1.1819;3.8575,.943,.1041;5.4268,-1.0792,-1.1665;5.3345,-1.4828,.5614;5.9984,.0824,.0491; oldchk=/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/octanol/CONF3/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Oxamyl/ CONF3 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 58 58 1044.0212938429 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0235254969 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.416497 0.000000 2.787101 4.314322 0.000000 5.001119 5.573637 2.304571 0.000000 3.690944 2.286852 4.365947 5.320249 0.000000 2.711382 3.131364 1.414302 2.654007 3.078725 0.000000 4.709901 6.446438 2.221251 2.284450 6.494114 3.500762 0.000000 2.847482 1.234512 3.617443 4.885852 1.340473 2.359592 5.813273 0.000000 4.986296 2.788551 5.758463 6.518570 1.462038 4.410396 7.869035 2.423709 0.000000 3.888100 3.631262 4.348161 5.174847 1.462367 3.301870 6.294293 2.481535 2.475063 0.000000 1.764244 2.362523 2.210295 3.914938 2.441960 1.279198 4.431413 1.520420 3.805349 2.868764 0.000000 1.832506 3.272036 4.504837 6.576192 3.533304 4.036409 6.526480 2.942150 4.456580 3.932399 2.787219 0.000000 4.167026 5.381847 1.387934 1.215500 5.312156 2.341001 1.340781 4.700248 6.641792 5.175586 3.449603 5.882615 0.000000 6.163775 7.751223 3.611236 2.836847 7.732935 4.771863 1.457125 7.125300 9.066924 7.462454 5.808133 7.977904 2.440282 0.000000 5.207794 3.308756 6.423588 7.404691 2.109331 5.153723 8.583861 3.017163 1.094670 2.871718 4.349109 4.307670 7.418399 9.840065 0.000000 5.774718 3.711540 6.194171 6.614166 2.088100 4.843666 8.182121 3.228643 1.091715 2.613636 4.465847 5.396767 6.907207 9.275460 1.779323 0.000000 5.281351 2.411055 5.977638 6.692457 2.100290 4.592337 8.079285 2.533393 1.087492 3.384822 4.032696 4.771800 6.841847 9.267952 1.779563 1.777902 0.000000 4.359068 4.235995 5.258466 6.211665 2.092912 4.296117 7.196882 3.195066 2.670005 1.093394 3.681711 4.011219 6.149550 8.383288 2.647773 2.793228 3.712785 0.000000 3.182070 3.850231 3.551361 4.600424 2.116730 2.769282 5.430989 2.621573 3.407203 1.087046 2.388391 3.597840 4.423435 6.630783 3.780356 3.660136 4.204645 1.771223 0.000000 4.771581 4.267266 4.670230 4.990764 2.103799 3.616736 6.417398 3.168624 2.804057 1.093131 3.541011 4.995752 5.233641 7.436227 3.387304 2.514121 3.673920 1.779323 1.771960 0.000000 2.444977 3.461276 4.840376 6.727246 3.045370 4.215340 6.908492 2.892617 3.884744 3.228809 2.995198 1.089951 6.158517 8.328349 3.603231 4.743617 4.408919 3.087298 3.034518 4.321541 0.000000 2.444417 2.693315 4.896725 6.881804 3.552046 4.261717 6.976688 2.786835 4.241471 4.321828 3.010280 1.088809 6.260771 8.426094 4.098270 5.279631 4.322261 4.460714 4.187487 5.344735 1.796677 0.000000 2.363315 4.294027 5.148315 7.334646 4.591213 4.909398 6.991777 4.027353 5.475390 4.856812 3.719938 1.091052 6.523452 8.435927 5.216112 6.409958 5.803874 4.816020 4.433393 5.930390 1.776251 1.779312 0.000000 4.303602 6.467770 2.315651 3.156941 6.649274 3.720349 1.009914 5.876739 8.062290 6.477605 4.405889 6.134080 2.028478 2.148187 8.682496 8.484827 8.281097 7.302037 5.546388 6.757250 6.615093 6.625685 6.463942 0.000000 6.680492 7.854058 4.026030 2.888850 8.012904 5.026032 2.111958 7.349434 9.268339 7.890579 6.143931 8.471413 2.778983 1.092888 10.113485 9.458151 9.357746 8.876093 7.155235 7.808137 8.859093 8.799753 8.998093 2.857671 0.000000 6.582107 8.134834 4.006476 2.869575 7.816509 5.045338 2.110288 7.386289 9.131591 7.373057 6.122298 8.351011 2.765379 1.092724 9.912071 9.224700 9.423545 8.267211 6.557686 7.222783 8.569980 8.868946 8.843750 2.876677 1.776857 0.000000 6.588351 8.487404 4.285575 3.884577 8.549301 5.569924 2.073754 7.886105 9.922662 8.260106 6.491425 8.418663 3.312940 1.089128 10.642039 10.188131 10.134474 9.129666 7.362124 8.311951 8.836249 8.907725 8.754365 2.307999 1.775910 1.775672 0.000000 C7H13N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5473,2.0064,.2276;-2.3123,-.1174,-1.7841;1.6312,.296,-.0836;2.794,-1.6904,-.1975;-2.4782,-1.139,.2551;.4571,-.4427,-.3593;3.8472,.3194,.067;-1.8826,-.3503,-.6504;-3.7223,-1.8252,-.0897;-2.0289,-1.3003,1.6374;-.5734,.306,-.2418;-2.3367,2.3909,.3169;2.7818,-.4801,-.0862;5.199,-.2213,.1269;-4.5814,-1.2857,.3216;-3.6994,-2.831,.3344;-3.8243,-1.8922,-1.1703;-2.8518,-1.0503,2.3125;-1.1871,-.6494,1.8595;-1.7277,-2.3362,1.8138;-2.8318,1.7747,1.0674;-2.8097,2.2778,-.6573;-2.3864,3.4364,.6251;3.6994,1.3169,.1223;5.4549,-.7407,-.8;5.3032,-.9189,.9614;5.8907,.6076,.2705; 1.0313296 0.3143903 0.2699426 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 6.82D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1062.92556554402 -1062.92556554 1 1.059722326020e+03 -4.589857377953e+03 1.423205293143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT338.200S 2023-10-16T14:09:51.000 -88.87821 -19.20282 -19.11195 -19.10977 -14.38310 -14.36709 -14.34901 -10.33153 -10.29851 -10.26154 -10.20487 -10.20108 -10.20083 -10.19931 -7.96384 -5.92768 -5.92358 -5.91814 -1.14234 -1.06213 -1.04939 -0.95748 -0.94902 -0.90446 -0.80593 -0.74115 -0.72623 -0.71366 -0.67828 -0.63912 -0.59592 -0.56158 -0.54031 -0.52650 -0.49740 -0.49286 -0.48589 -0.47466 -0.46397 -0.45199 -0.44218 -0.43470 -0.42634 -0.41533 -0.41115 -0.40696 -0.39870 -0.39762 -0.38965 -0.38335 -0.35586 -0.32622 -0.30992 -0.30293 -0.28010 -0.27495 -0.26398 -0.24847 -0.03701 -0.01997 0.00065 0.00309 0.01910 0.02454 0.02892 0.03205 0.03651 0.04320 0.04644 0.04833 0.05368 0.05579 0.05952 0.06101 0.06914 0.07669 0.07759 0.08400 0.08555 0.08801 0.09520 0.09918 0.10615 0.11717 0.11946 0.12130 0.12421 0.13144 0.13628 0.14062 0.14805 0.14876 0.15230 0.15755 0.16191 0.16868 0.17683 0.18325 0.18886 0.19363 0.19398 0.20003 0.20193 0.20817 0.20855 0.21623 0.21823 0.21906 0.22803 0.23227 0.23547 0.24275 0.24598 0.25272 0.25712 0.25906 0.26504 0.27013 0.28169 0.28675 0.29202 0.29811 0.30068 0.30335 0.30867 0.31378 0.31786 0.32278 0.32896 0.33376 0.34510 0.34827 0.35662 0.36492 0.36981 0.37679 0.39600 0.39952 0.41140 0.41487 0.42258 0.43143 0.43601 0.44223 0.46026 0.46335 0.46660 0.47121 0.48246 0.49595 0.51074 0.52208 0.52928 0.54814 0.55794 0.56130 0.56860 0.57269 0.59183 0.60088 0.61730 0.61985 0.62275 0.63286 0.65001 0.65230 0.65443 0.66400 0.67403 0.69236 0.69559 0.70688 0.71393 0.73228 0.74079 0.74738 0.75667 0.76445 0.77349 0.78061 0.79283 0.81444 0.82086 0.83596 0.84373 0.84873 0.87028 0.87533 0.89168 0.90005 0.91389 0.92945 0.94291 0.96801 0.98641 0.98995 1.02983 1.03910 1.05080 1.05404 1.08812 1.09123 1.10865 1.10924 1.13086 1.13512 1.13909 1.16278 1.17915 1.18830 1.20494 1.21112 1.22686 1.25777 1.26245 1.28644 1.29521 1.31902 1.33543 1.34197 1.34889 1.37075 1.38785 1.41867 1.43134 1.44129 1.44973 1.45331 1.47800 1.48657 1.49631 1.50179 1.52227 1.54714 1.54875 1.55201 1.56039 1.56840 1.57348 1.58529 1.58715 1.60570 1.63850 1.64463 1.66010 1.66138 1.68586 1.69708 1.70403 1.72396 1.73361 1.74801 1.75742 1.76107 1.78856 1.79334 1.79784 1.81380 1.82372 1.83829 1.85267 1.87271 1.88187 1.91283 1.92409 1.94020 1.98309 1.99701 2.02538 2.02848 2.05227 2.05831 2.06414 2.06706 2.08782 2.11874 2.13869 2.14325 2.20031 2.21603 2.22310 2.24340 2.28864 2.29743 2.33999 2.39583 2.40217 2.42875 2.44492 2.44937 2.46212 2.47853 2.48229 2.50396 2.50980 2.51161 2.51994 2.52612 2.53601 2.54023 2.55522 2.57418 2.58160 2.58992 2.60141 2.61005 2.63042 2.66329 2.67702 2.70944 2.72164 2.72744 2.73145 2.76629 2.77565 2.79340 2.84498 2.87392 2.87729 2.88884 2.89450 2.90198 2.94320 2.94977 2.97511 2.98374 2.98870 3.00415 3.02664 3.07933 3.09464 3.12678 3.13617 3.21508 3.30149 3.34176 3.36024 3.37814 3.39947 3.44512 3.46520 3.51613 3.60226 3.60342 3.66622 3.70588 3.73319 3.73974 3.74744 3.76651 3.77983 3.80380 3.81867 3.82545 3.86482 3.89567 3.93139 3.93865 4.01935 4.04883 4.11557 4.36992 4.63662 4.82752 4.84881 4.90701 4.96295 4.99253 5.03962 5.09751 5.19980 5.23055 5.44416 5.71765 5.76281 5.85288 7.96917 17.30946 17.46708 17.49035 23.80272 23.86005 23.88116 23.91671 23.92591 23.93322 23.96229 35.51913 35.53578 35.59956 49.88399 50.00506 50.01423 189.14212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N N N C C C C C C C H H H H H H H H H H H H H -0.013369 -0.420369 0.128158 -0.438733 0.020523 -0.267862 -0.404015 -0.101725 -0.279425 -0.385771 0.079578 -0.633255 0.352430 -0.265120 0.183379 0.171176 0.185483 0.174512 0.205092 0.188723 0.216696 0.229419 0.215066 0.344164 0.176053 0.174384 0.164807 -0.00000 -1.7505 3.8034 6.3576 7.6124 -57.5851 -87.7959 -97.0001 15.0686 -10.6480 -2.3391 23.2086 -7.0022 -16.2064 15.0686 -10.6480 -2.3391 90.5678 24.4059 20.4442 -42.9752 27.2672 37.5207 13.4488 -6.4631 10.0347 -0.3817 -3110.4932 -1017.8086 -425.5888 192.5029 -39.4139 45.2317 4.2186 -48.6021 -8.6579 -776.4141 -758.2888 -244.1371 -3.4744 -3.3567 2.3928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-322 VALENTIN 2023-10-16T00:00:00.000 0 Wavefunction Oxamyl/CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1062.9255655 RMSD=5.215e-09 Dipole=-0.4809541,1.1867705,2.707406 Quadrupole=18.0022407,-6.3195353,-11.6827053,10.6368093,-7.876406,-0.8854187 PG=C01 [X(C7H13N3O3S1)] 0 -0.3231808901 1.8804387062 0.5091342038 0 -2.3117424421 0.1632502889 -1.6747467039 0 1.7166129348 0.092591489 -0.1317848476 0 2.7328126249 -1.9302900755 -0.563451003 0 -2.4655647486 -1.1109640817 0.2179782751 0 0.4837795282 -0.5262600577 -0.443864203 0 3.9331641757 -0.045379291 -0.0891319914 0 -1.8537304765 -0.2469863581 -0.6042552125 0 -3.7673235123 -1.6640872692 -0.1522039265 0 -1.9728781041 -1.4851005114 1.5430435834 0 -0.4865584495 0.263759991 -0.1780451929 0 -2.0764871636 2.3623370621 0.7366620675 0 2.8094250004 -0.7476526264 -0.2933772355 0 5.2453648594 -0.6739822574 -0.1678854276 0 -4.5694206384 -1.131335691 0.368486674 0 -3.7972233464 -2.7171474105 0.1341723052 0 -3.9174769445 -1.5783885541 -1.2258649456 0 -2.7483504513 -1.2764636753 2.285083437 0 -1.0795410649 -0.9247662788 1.8069452728 0 -1.7375623499 -2.5523459816 1.5664585518 0 -2.5823477308 1.6833935368 1.4230542231 0 -2.5952449726 2.411670424 -0.2193511236 0 -2.0407790457 3.3577870356 1.1818568232 0 3.8575058425 0.9429761676 0.1041445998 0 5.4267554708 -1.0791729574 -1.1665459588 0 5.3345375111 -1.4828379123 0.5613926928 0 5.9983546599 0.0823954919 0.0491392333 Gaussian 16 16-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13N3O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3232,1.8804,.5091;-2.3117,.1633,-1.6747;1.7166,.0926,-.1318;2.7328,-1.9303,-.5635;-2.4656,-1.111,.218;.4838,-.5263,-.4439;3.9332,-.0454,-.0891;-1.8537,-.247,-.6043;-3.7673,-1.6641,-.1522;-1.9729,-1.4851,1.543;-.4866,.2638,-.178;-2.0765,2.3623,.7367;2.8094,-.7477,-.2934;5.2454,-.674,-.1679;-4.5694,-1.1313,.3685;-3.7972,-2.7171,.1342;-3.9175,-1.5784,-1.2259;-2.7483,-1.2765,2.2851;-1.0795,-.9248,1.8069;-1.7376,-2.5523,1.5665;-2.5823,1.6834,1.4231;-2.5952,2.4117,-.2194;-2.0408,3.3578,1.1819;3.8575,.943,.1041;5.4268,-1.0792,-1.1665;5.3345,-1.4828,.5614;5.9984,.0824,.0491; oldchk=/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/octanol/CONF3/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Oxamyl/ CONF3 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 58 58 1044.0212938429 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0235254969 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.416497 0.000000 2.787101 4.314322 0.000000 5.001119 5.573637 2.304571 0.000000 3.690944 2.286852 4.365947 5.320249 0.000000 2.711382 3.131364 1.414302 2.654007 3.078725 0.000000 4.709901 6.446438 2.221251 2.284450 6.494114 3.500762 0.000000 2.847482 1.234512 3.617443 4.885852 1.340473 2.359592 5.813273 0.000000 4.986296 2.788551 5.758463 6.518570 1.462038 4.410396 7.869035 2.423709 0.000000 3.888100 3.631262 4.348161 5.174847 1.462367 3.301870 6.294293 2.481535 2.475063 0.000000 1.764244 2.362523 2.210295 3.914938 2.441960 1.279198 4.431413 1.520420 3.805349 2.868764 0.000000 1.832506 3.272036 4.504837 6.576192 3.533304 4.036409 6.526480 2.942150 4.456580 3.932399 2.787219 0.000000 4.167026 5.381847 1.387934 1.215500 5.312156 2.341001 1.340781 4.700248 6.641792 5.175586 3.449603 5.882615 0.000000 6.163775 7.751223 3.611236 2.836847 7.732935 4.771863 1.457125 7.125300 9.066924 7.462454 5.808133 7.977904 2.440282 0.000000 5.207794 3.308756 6.423588 7.404691 2.109331 5.153723 8.583861 3.017163 1.094670 2.871718 4.349109 4.307670 7.418399 9.840065 0.000000 5.774718 3.711540 6.194171 6.614166 2.088100 4.843666 8.182121 3.228643 1.091715 2.613636 4.465847 5.396767 6.907207 9.275460 1.779323 0.000000 5.281351 2.411055 5.977638 6.692457 2.100290 4.592337 8.079285 2.533393 1.087492 3.384822 4.032696 4.771800 6.841847 9.267952 1.779563 1.777902 0.000000 4.359068 4.235995 5.258466 6.211665 2.092912 4.296117 7.196882 3.195066 2.670005 1.093394 3.681711 4.011219 6.149550 8.383288 2.647773 2.793228 3.712785 0.000000 3.182070 3.850231 3.551361 4.600424 2.116730 2.769282 5.430989 2.621573 3.407203 1.087046 2.388391 3.597840 4.423435 6.630783 3.780356 3.660136 4.204645 1.771223 0.000000 4.771581 4.267266 4.670230 4.990764 2.103799 3.616736 6.417398 3.168624 2.804057 1.093131 3.541011 4.995752 5.233641 7.436227 3.387304 2.514121 3.673920 1.779323 1.771960 0.000000 2.444977 3.461276 4.840376 6.727246 3.045370 4.215340 6.908492 2.892617 3.884744 3.228809 2.995198 1.089951 6.158517 8.328349 3.603231 4.743617 4.408919 3.087298 3.034518 4.321541 0.000000 2.444417 2.693315 4.896725 6.881804 3.552046 4.261717 6.976688 2.786835 4.241471 4.321828 3.010280 1.088809 6.260771 8.426094 4.098270 5.279631 4.322261 4.460714 4.187487 5.344735 1.796677 0.000000 2.363315 4.294027 5.148315 7.334646 4.591213 4.909398 6.991777 4.027353 5.475390 4.856812 3.719938 1.091052 6.523452 8.435927 5.216112 6.409958 5.803874 4.816020 4.433393 5.930390 1.776251 1.779312 0.000000 4.303602 6.467770 2.315651 3.156941 6.649274 3.720349 1.009914 5.876739 8.062290 6.477605 4.405889 6.134080 2.028478 2.148187 8.682496 8.484827 8.281097 7.302037 5.546388 6.757250 6.615093 6.625685 6.463942 0.000000 6.680492 7.854058 4.026030 2.888850 8.012904 5.026032 2.111958 7.349434 9.268339 7.890579 6.143931 8.471413 2.778983 1.092888 10.113485 9.458151 9.357746 8.876093 7.155235 7.808137 8.859093 8.799753 8.998093 2.857671 0.000000 6.582107 8.134834 4.006476 2.869575 7.816509 5.045338 2.110288 7.386289 9.131591 7.373057 6.122298 8.351011 2.765379 1.092724 9.912071 9.224700 9.423545 8.267211 6.557686 7.222783 8.569980 8.868946 8.843750 2.876677 1.776857 0.000000 6.588351 8.487404 4.285575 3.884577 8.549301 5.569924 2.073754 7.886105 9.922662 8.260106 6.491425 8.418663 3.312940 1.089128 10.642039 10.188131 10.134474 9.129666 7.362124 8.311951 8.836249 8.907725 8.754365 2.307999 1.775910 1.775672 0.000000 C7H13N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5473,2.0064,.2276;-2.3123,-.1174,-1.7841;1.6312,.296,-.0836;2.794,-1.6904,-.1975;-2.4782,-1.139,.2551;.4571,-.4427,-.3593;3.8472,.3194,.067;-1.8826,-.3503,-.6504;-3.7223,-1.8252,-.0897;-2.0289,-1.3003,1.6374;-.5734,.306,-.2418;-2.3367,2.3909,.3169;2.7818,-.4801,-.0862;5.199,-.2213,.1269;-4.5814,-1.2857,.3216;-3.6994,-2.831,.3344;-3.8243,-1.8922,-1.1703;-2.8518,-1.0503,2.3125;-1.1871,-.6494,1.8595;-1.7277,-2.3362,1.8138;-2.8318,1.7747,1.0674;-2.8097,2.2778,-.6573;-2.3864,3.4364,.6251;3.6994,1.3169,.1223;5.4549,-.7407,-.8;5.3032,-.9189,.9614;5.8907,.6076,.2705; 1.0313296 0.3143903 0.2699426 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 6.82D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1062.92556554402 -1062.92556554 1 1.059722326020e+03 -4.589857377953e+03 1.423205293143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9874 248.60 0.0736 0.000 55 60 0.10555 58 59 0.57809 58 60 0.36946 -1062.74228311 2 Singlet-A 5.2996 233.95 0.0183 0.000 57 59 0.63935 57 60 -0.18663 58 59 -0.10018 58 60 0.18926 3 Singlet-A 5.3581 231.40 0.0844 0.000 55 59 -0.38211 55 60 -0.20792 56 59 0.15911 56 60 0.10387 57 59 -0.17926 58 59 -0.18726 58 60 0.42517 4 Singlet-A 5.4255 228.52 0.1453 0.000 55 59 0.46115 55 60 0.11099 56 59 -0.12270 57 59 -0.10672 58 59 -0.30387 58 60 0.34894 5 Singlet-A 5.7222 216.67 0.0873 0.000 53 59 0.13559 55 59 -0.23815 55 60 0.46486 56 60 -0.19623 57 60 -0.32590 58 61 0.12041 6 Singlet-A 5.8190 213.07 0.0560 0.000 53 59 -0.12434 55 59 0.19123 56 59 0.63082 58 61 -0.15264 7 Singlet-A 5.8936 210.37 0.0018 0.000 56 59 0.17388 58 61 0.59236 58 62 -0.20776 58 63 -0.12014 8 Singlet-A 6.0645 204.44 0.0094 0.000 58 61 0.23536 58 62 0.63584 58 64 -0.13795 9 Singlet-A 6.1411 201.89 0.1156 0.000 52 59 0.16811 53 59 0.38664 54 59 -0.17103 55 60 0.17179 56 59 0.10124 57 59 0.13703 57 60 0.44606 10 Singlet-A 6.2461 198.50 0.0327 0.000 52 59 -0.12056 53 59 -0.23634 54 59 0.38530 55 59 -0.11994 55 60 0.12307 56 60 -0.32019 57 60 0.29746 57 61 -0.12252 PT9568S 2023-10-16T14:16:35.000 -88.87821 -19.20282 -19.11195 -19.10977 -14.38310 -14.36709 -14.34901 -10.33153 -10.29851 -10.26154 -10.20487 -10.20108 -10.20083 -10.19931 -7.96384 -5.92768 -5.92358 -5.91814 -1.14234 -1.06213 -1.04939 -0.95748 -0.94902 -0.90446 -0.80593 -0.74115 -0.72623 -0.71366 -0.67828 -0.63912 -0.59592 -0.56158 -0.54031 -0.52650 -0.49740 -0.49286 -0.48589 -0.47466 -0.46397 -0.45199 -0.44218 -0.43470 -0.42634 -0.41533 -0.41115 -0.40696 -0.39870 -0.39762 -0.38965 -0.38335 -0.35586 -0.32622 -0.30992 -0.30293 -0.28010 -0.27495 -0.26398 -0.24847 -0.03701 -0.01997 0.00065 0.00309 0.01910 0.02454 0.02892 0.03205 0.03651 0.04320 0.04644 0.04833 0.05368 0.05579 0.05952 0.06101 0.06914 0.07669 0.07759 0.08400 0.08555 0.08801 0.09520 0.09918 0.10615 0.11717 0.11946 0.12130 0.12421 0.13144 0.13628 0.14062 0.14805 0.14876 0.15230 0.15755 0.16191 0.16868 0.17683 0.18325 0.18886 0.19363 0.19398 0.20003 0.20193 0.20817 0.20855 0.21623 0.21823 0.21906 0.22803 0.23227 0.23547 0.24275 0.24598 0.25272 0.25712 0.25906 0.26504 0.27013 0.28169 0.28675 0.29202 0.29811 0.30068 0.30335 0.30867 0.31378 0.31786 0.32278 0.32896 0.33376 0.34510 0.34827 0.35662 0.36492 0.36981 0.37679 0.39600 0.39952 0.41140 0.41487 0.42258 0.43143 0.43601 0.44223 0.46026 0.46335 0.46660 0.47121 0.48246 0.49595 0.51074 0.52208 0.52928 0.54814 0.55794 0.56130 0.56860 0.57269 0.59183 0.60088 0.61730 0.61985 0.62275 0.63286 0.65001 0.65230 0.65443 0.66400 0.67403 0.69236 0.69559 0.70688 0.71393 0.73228 0.74079 0.74738 0.75667 0.76445 0.77349 0.78061 0.79283 0.81444 0.82086 0.83596 0.84373 0.84873 0.87028 0.87533 0.89168 0.90005 0.91389 0.92945 0.94291 0.96801 0.98641 0.98995 1.02983 1.03910 1.05080 1.05404 1.08812 1.09123 1.10865 1.10924 1.13086 1.13512 1.13909 1.16278 1.17915 1.18830 1.20494 1.21112 1.22686 1.25777 1.26245 1.28644 1.29521 1.31902 1.33543 1.34197 1.34889 1.37075 1.38785 1.41867 1.43134 1.44129 1.44973 1.45331 1.47800 1.48657 1.49631 1.50179 1.52227 1.54714 1.54875 1.55201 1.56039 1.56840 1.57348 1.58529 1.58715 1.60570 1.63850 1.64463 1.66010 1.66138 1.68586 1.69708 1.70403 1.72396 1.73361 1.74801 1.75742 1.76107 1.78856 1.79334 1.79784 1.81380 1.82372 1.83829 1.85267 1.87271 1.88187 1.91283 1.92409 1.94020 1.98309 1.99701 2.02538 2.02848 2.05227 2.05831 2.06414 2.06706 2.08782 2.11874 2.13869 2.14325 2.20031 2.21603 2.22310 2.24340 2.28864 2.29743 2.33999 2.39583 2.40217 2.42875 2.44492 2.44937 2.46212 2.47853 2.48229 2.50396 2.50980 2.51161 2.51994 2.52612 2.53601 2.54023 2.55522 2.57418 2.58160 2.58992 2.60141 2.61005 2.63042 2.66329 2.67702 2.70944 2.72164 2.72744 2.73145 2.76629 2.77565 2.79340 2.84498 2.87392 2.87729 2.88884 2.89450 2.90198 2.94320 2.94977 2.97511 2.98374 2.98870 3.00415 3.02664 3.07933 3.09464 3.12678 3.13617 3.21508 3.30149 3.34176 3.36024 3.37814 3.39947 3.44512 3.46520 3.51613 3.60226 3.60342 3.66622 3.70588 3.73319 3.73974 3.74744 3.76651 3.77983 3.80380 3.81867 3.82545 3.86482 3.89567 3.93139 3.93865 4.01935 4.04883 4.11557 4.36992 4.63662 4.82752 4.84881 4.90701 4.96295 4.99253 5.03962 5.09751 5.19980 5.23055 5.44416 5.71765 5.76281 5.85288 7.96917 17.30946 17.46708 17.49035 23.80272 23.86005 23.88116 23.91671 23.92591 23.93322 23.96229 35.51913 35.53578 35.59956 49.88399 50.00506 50.01423 189.14212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N N N C C C C C C C H H H H H H H H H H H H H -0.013369 -0.420369 0.128158 -0.438733 0.020523 -0.267862 -0.404015 -0.101725 -0.279425 -0.385771 0.079578 -0.633255 0.352430 -0.265120 0.183379 0.171176 0.185483 0.174512 0.205092 0.188723 0.216696 0.229419 0.215066 0.344164 0.176053 0.174384 0.164807 -0.00000 -1.7505 3.8034 6.3576 7.6124 -57.5851 -87.7959 -97.0001 15.0686 -10.6480 -2.3391 23.2086 -7.0022 -16.2064 15.0686 -10.6480 -2.3391 90.5678 24.4059 20.4442 -42.9752 27.2672 37.5207 13.4488 -6.4631 10.0347 -0.3817 -3110.4932 -1017.8086 -425.5888 192.5029 -39.4139 45.2317 4.2186 -48.6021 -8.6579 -776.4141 -758.2888 -244.1371 -3.4744 -3.3567 2.3928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-322 VALENTIN 2023-10-16T00:00:00.000 0 Electronic spectrum Oxamyl/ CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1062.9255655 RMSD=5.198e-09 PG=C01 [X(C7H13N3O3S1)] 0 -0.3231808901 1.8804387062 0.5091342038 0 -2.3117424421 0.1632502889 -1.6747467039 0 1.7166129348 0.092591489 -0.1317848476 0 2.7328126249 -1.9302900755 -0.563451003 0 -2.4655647486 -1.1109640817 0.2179782751 0 0.4837795282 -0.5262600577 -0.443864203 0 3.9331641757 -0.045379291 -0.0891319914 0 -1.8537304765 -0.2469863581 -0.6042552125 0 -3.7673235123 -1.6640872692 -0.1522039265 0 -1.9728781041 -1.4851005114 1.5430435834 0 -0.4865584495 0.263759991 -0.1780451929 0 -2.0764871636 2.3623370621 0.7366620675 0 2.8094250004 -0.7476526264 -0.2933772355 0 5.2453648594 -0.6739822574 -0.1678854276 0 -4.5694206384 -1.131335691 0.368486674 0 -3.7972233464 -2.7171474105 0.1341723052 0 -3.9174769445 -1.5783885541 -1.2258649456 0 -2.7483504513 -1.2764636753 2.285083437 0 -1.0795410649 -0.9247662788 1.8069452728 0 -1.7375623499 -2.5523459816 1.5664585518 0 -2.5823477308 1.6833935368 1.4230542231 0 -2.5952449726 2.411670424 -0.2193511236 0 -2.0407790457 3.3577870356 1.1818568232 0 3.8575058425 0.9429761676 0.1041445998 0 5.4267554708 -1.0791729574 -1.1665459588 0 5.3345375111 -1.4828379123 0.5613926928 0 5.9983546599 0.0823954919 0.0491392333 Gaussian 16 16-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13N3O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3232,1.8804,.5091;-2.3117,.1633,-1.6747;1.7166,.0926,-.1318;2.7328,-1.9303,-.5635;-2.4656,-1.111,.218;.4838,-.5263,-.4439;3.9332,-.0454,-.0891;-1.8537,-.247,-.6043;-3.7673,-1.6641,-.1522;-1.9729,-1.4851,1.543;-.4866,.2638,-.178;-2.0765,2.3623,.7367;2.8094,-.7477,-.2934;5.2454,-.674,-.1679;-4.5694,-1.1313,.3685;-3.7972,-2.7171,.1342;-3.9175,-1.5784,-1.2259;-2.7483,-1.2765,2.2851;-1.0795,-.9248,1.8069;-1.7376,-2.5523,1.5665;-2.5823,1.6834,1.4231;-2.5952,2.4117,-.2194;-2.0408,3.3578,1.1819;3.8575,.943,.1041;5.4268,-1.0792,-1.1665;5.3345,-1.4828,.5614;5.9984,.0824,.0491; oldchk=/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/octanol/CONF3/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Oxamyl/ CONF3 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 755 A 671 A 671 969 755 58 58 1044.0212938429 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0235254969 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.416497 0.000000 2.787101 4.314322 0.000000 5.001119 5.573637 2.304571 0.000000 3.690944 2.286852 4.365947 5.320249 0.000000 2.711382 3.131364 1.414302 2.654007 3.078725 0.000000 4.709901 6.446438 2.221251 2.284450 6.494114 3.500762 0.000000 2.847482 1.234512 3.617443 4.885852 1.340473 2.359592 5.813273 0.000000 4.986296 2.788551 5.758463 6.518570 1.462038 4.410396 7.869035 2.423709 0.000000 3.888100 3.631262 4.348161 5.174847 1.462367 3.301870 6.294293 2.481535 2.475063 0.000000 1.764244 2.362523 2.210295 3.914938 2.441960 1.279198 4.431413 1.520420 3.805349 2.868764 0.000000 1.832506 3.272036 4.504837 6.576192 3.533304 4.036409 6.526480 2.942150 4.456580 3.932399 2.787219 0.000000 4.167026 5.381847 1.387934 1.215500 5.312156 2.341001 1.340781 4.700248 6.641792 5.175586 3.449603 5.882615 0.000000 6.163775 7.751223 3.611236 2.836847 7.732935 4.771863 1.457125 7.125300 9.066924 7.462454 5.808133 7.977904 2.440282 0.000000 5.207794 3.308756 6.423588 7.404691 2.109331 5.153723 8.583861 3.017163 1.094670 2.871718 4.349109 4.307670 7.418399 9.840065 0.000000 5.774718 3.711540 6.194171 6.614166 2.088100 4.843666 8.182121 3.228643 1.091715 2.613636 4.465847 5.396767 6.907207 9.275460 1.779323 0.000000 5.281351 2.411055 5.977638 6.692457 2.100290 4.592337 8.079285 2.533393 1.087492 3.384822 4.032696 4.771800 6.841847 9.267952 1.779563 1.777902 0.000000 4.359068 4.235995 5.258466 6.211665 2.092912 4.296117 7.196882 3.195066 2.670005 1.093394 3.681711 4.011219 6.149550 8.383288 2.647773 2.793228 3.712785 0.000000 3.182070 3.850231 3.551361 4.600424 2.116730 2.769282 5.430989 2.621573 3.407203 1.087046 2.388391 3.597840 4.423435 6.630783 3.780356 3.660136 4.204645 1.771223 0.000000 4.771581 4.267266 4.670230 4.990764 2.103799 3.616736 6.417398 3.168624 2.804057 1.093131 3.541011 4.995752 5.233641 7.436227 3.387304 2.514121 3.673920 1.779323 1.771960 0.000000 2.444977 3.461276 4.840376 6.727246 3.045370 4.215340 6.908492 2.892617 3.884744 3.228809 2.995198 1.089951 6.158517 8.328349 3.603231 4.743617 4.408919 3.087298 3.034518 4.321541 0.000000 2.444417 2.693315 4.896725 6.881804 3.552046 4.261717 6.976688 2.786835 4.241471 4.321828 3.010280 1.088809 6.260771 8.426094 4.098270 5.279631 4.322261 4.460714 4.187487 5.344735 1.796677 0.000000 2.363315 4.294027 5.148315 7.334646 4.591213 4.909398 6.991777 4.027353 5.475390 4.856812 3.719938 1.091052 6.523452 8.435927 5.216112 6.409958 5.803874 4.816020 4.433393 5.930390 1.776251 1.779312 0.000000 4.303602 6.467770 2.315651 3.156941 6.649274 3.720349 1.009914 5.876739 8.062290 6.477605 4.405889 6.134080 2.028478 2.148187 8.682496 8.484827 8.281097 7.302037 5.546388 6.757250 6.615093 6.625685 6.463942 0.000000 6.680492 7.854058 4.026030 2.888850 8.012904 5.026032 2.111958 7.349434 9.268339 7.890579 6.143931 8.471413 2.778983 1.092888 10.113485 9.458151 9.357746 8.876093 7.155235 7.808137 8.859093 8.799753 8.998093 2.857671 0.000000 6.582107 8.134834 4.006476 2.869575 7.816509 5.045338 2.110288 7.386289 9.131591 7.373057 6.122298 8.351011 2.765379 1.092724 9.912071 9.224700 9.423545 8.267211 6.557686 7.222783 8.569980 8.868946 8.843750 2.876677 1.776857 0.000000 6.588351 8.487404 4.285575 3.884577 8.549301 5.569924 2.073754 7.886105 9.922662 8.260106 6.491425 8.418663 3.312940 1.089128 10.642039 10.188131 10.134474 9.129666 7.362124 8.311951 8.836249 8.907725 8.754365 2.307999 1.775910 1.775672 0.000000 C7H13N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5473,2.0064,.2276;-2.3123,-.1174,-1.7841;1.6312,.296,-.0836;2.794,-1.6904,-.1975;-2.4782,-1.139,.2551;.4571,-.4427,-.3593;3.8472,.3194,.067;-1.8826,-.3503,-.6504;-3.7223,-1.8252,-.0897;-2.0289,-1.3003,1.6374;-.5734,.306,-.2418;-2.3367,2.3909,.3169;2.7818,-.4801,-.0862;5.199,-.2213,.1269;-4.5814,-1.2857,.3216;-3.6994,-2.831,.3344;-3.8243,-1.8922,-1.1703;-2.8518,-1.0503,2.3125;-1.1871,-.6494,1.8595;-1.7277,-2.3362,1.8138;-2.8318,1.7747,1.0674;-2.8097,2.2778,-.6573;-2.3864,3.4364,.6251;3.6994,1.3169,.1223;5.4549,-.7407,-.8;5.3032,-.9189,.9614;5.8907,.6076,.2705; 1.0313296 0.3143903 0.2699426 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 671 RedAO= T EigKep= 3.97D-06 NBF= 671 NBsUse= 671 1.00D-06 EigRej= -1.00D+00 NBFU= 671 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 744 744 744 744 744 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1062.92937617444 -1062.97761466853 -0.048238494098 -1062.97757065538 0.000044013156 -1062.97792527215 -0.000354616773 -1062.97797178162 -0.000046509472 -1062.97797569034 -0.000003908714 -1062.97797631274 -0.000000622401 -1062.97797634280 -0.000000030063 -1062.97797634867 -0.000000005867 -1062.97797634879 -0.000000000120 -1062.97797634898 -0.000000000191 -1062.97797634893 0.000000000044 -1062.97797635 12 1.059482913592e+03 -4.589948290395e+03 1.423483207207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245567607 LenY= 4244996827 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT11637.400S 2023-10-16T14:24:48.000 -88.87704 -19.20213 -19.11008 -19.10833 -14.38127 -14.36566 -14.34755 -10.32761 -10.29512 -10.25853 -10.20290 -10.19907 -10.19868 -10.19752 -7.96142 -5.92496 -5.92125 -5.91650 -1.13790 -1.05798 -1.04500 -0.95472 -0.94621 -0.90065 -0.80232 -0.73889 -0.72445 -0.71160 -0.67608 -0.63650 -0.59393 -0.55904 -0.53848 -0.52480 -0.49603 -0.49150 -0.48447 -0.47309 -0.46240 -0.45029 -0.44128 -0.43397 -0.42450 -0.41399 -0.40985 -0.40634 -0.39776 -0.39646 -0.38844 -0.38220 -0.35484 -0.32481 -0.30856 -0.30165 -0.27889 -0.27452 -0.26351 -0.24768 -0.03731 -0.01978 -0.00083 0.00218 0.01776 0.02363 0.02776 0.03328 0.03548 0.04026 0.04550 0.04711 0.05173 0.05373 0.05786 0.05880 0.06672 0.07493 0.07691 0.08209 0.08347 0.08669 0.09284 0.09661 0.10361 0.11434 0.11749 0.11928 0.12166 0.12957 0.13136 0.13757 0.14415 0.14580 0.14632 0.15265 0.15689 0.16477 0.17203 0.17568 0.18165 0.18789 0.18953 0.19406 0.19533 0.19873 0.20312 0.20879 0.21056 0.21290 0.21935 0.22344 0.22950 0.23356 0.23721 0.24142 0.24547 0.25068 0.25363 0.25671 0.26032 0.27205 0.27301 0.27893 0.28462 0.29127 0.29270 0.29448 0.29747 0.30108 0.31132 0.31249 0.31612 0.32289 0.32833 0.33056 0.33653 0.33895 0.34777 0.35231 0.35668 0.35878 0.36760 0.36958 0.38051 0.38368 0.39002 0.39045 0.39539 0.40171 0.40886 0.41491 0.42630 0.43110 0.43321 0.44182 0.45307 0.46079 0.46545 0.47881 0.48503 0.49073 0.49295 0.49711 0.50296 0.51313 0.51964 0.52697 0.53143 0.53727 0.54272 0.55009 0.55585 0.56006 0.57098 0.57738 0.58090 0.59080 0.59526 0.60149 0.61025 0.61350 0.61598 0.62389 0.62870 0.64180 0.64511 0.64553 0.65676 0.66019 0.66941 0.67640 0.67932 0.68659 0.69140 0.69709 0.69871 0.70202 0.71033 0.72082 0.72906 0.73634 0.74595 0.74954 0.75549 0.76316 0.77396 0.78272 0.78861 0.79722 0.80279 0.80681 0.82228 0.83332 0.83894 0.84101 0.84718 0.85401 0.86154 0.86603 0.87386 0.87879 0.88225 0.89186 0.90126 0.90970 0.92036 0.92761 0.93977 0.94798 0.95240 0.96852 0.97290 0.98878 0.99782 1.00474 1.00944 1.01631 1.02129 1.03093 1.03833 1.04470 1.04864 1.05172 1.05989 1.06859 1.07595 1.08258 1.08890 1.09268 1.09618 1.09979 1.10155 1.10965 1.11645 1.12661 1.13427 1.13693 1.14632 1.15389 1.15491 1.15818 1.16406 1.17380 1.18274 1.19037 1.20627 1.20956 1.22611 1.22958 1.23417 1.23980 1.24623 1.25059 1.25864 1.26305 1.26638 1.27045 1.28304 1.29162 1.29414 1.30696 1.31983 1.32504 1.33722 1.34265 1.35007 1.35585 1.37254 1.38163 1.38445 1.39690 1.40556 1.40988 1.42191 1.42829 1.43680 1.44999 1.45687 1.46642 1.47131 1.48489 1.48788 1.50464 1.50971 1.52477 1.53333 1.53622 1.55444 1.57011 1.60005 1.60521 1.62086 1.63028 1.66054 1.66876 1.68929 1.69982 1.71657 1.73068 1.74614 1.76487 1.78345 1.79376 1.79841 1.80965 1.82319 1.83456 1.84362 1.85544 1.86408 1.86713 1.88356 1.90178 1.91572 1.92509 1.94113 1.94742 1.95989 1.98335 1.99163 1.99895 2.01197 2.03031 2.03709 2.04561 2.06799 2.08993 2.09746 2.10372 2.10860 2.11392 2.12173 2.12929 2.14301 2.15772 2.17001 2.18266 2.20125 2.22011 2.22674 2.23622 2.27772 2.29237 2.34441 2.34847 2.37220 2.37564 2.40220 2.42175 2.43510 2.44215 2.45705 2.48111 2.50164 2.52014 2.53188 2.56047 2.57514 2.59549 2.62311 2.65364 2.68369 2.70289 2.72320 2.73219 2.74836 2.76626 2.77316 2.79952 2.80918 2.81952 2.84788 2.85555 2.86327 2.86402 2.88136 2.89197 2.91210 2.92077 2.93821 2.94720 2.96375 2.96903 2.97665 2.99166 2.99733 3.01904 3.02550 3.03896 3.05687 3.07471 3.09171 3.09891 3.10758 3.11481 3.13982 3.16064 3.16494 3.17698 3.20840 3.22949 3.23570 3.24215 3.25186 3.27013 3.27204 3.27491 3.29582 3.30754 3.32515 3.33680 3.33956 3.34805 3.37186 3.37495 3.38200 3.40490 3.41522 3.42390 3.45093 3.47296 3.47654 3.49100 3.50081 3.51705 3.51838 3.52879 3.57320 3.58252 3.58752 3.59575 3.60495 3.61443 3.63075 3.64402 3.65013 3.68829 3.69022 3.70101 3.70731 3.73639 3.74878 3.76237 3.77944 3.78994 3.79856 3.83982 3.85225 3.89423 3.91017 3.93534 3.94028 3.94876 3.97081 3.98909 4.02485 4.03210 4.05572 4.06454 4.07818 4.08634 4.12935 4.13901 4.14709 4.16758 4.17795 4.19265 4.21794 4.22483 4.23736 4.24178 4.26072 4.26500 4.27527 4.27926 4.29616 4.31791 4.32153 4.32990 4.33564 4.35294 4.37683 4.38316 4.39023 4.39743 4.41403 4.41971 4.42646 4.43771 4.45238 4.47847 4.50093 4.51745 4.53189 4.56112 4.57406 4.59031 4.60906 4.62387 4.64366 4.65289 4.69297 4.70799 4.72779 4.75291 4.78785 4.79451 4.81096 4.84384 4.86268 4.87009 4.88298 4.89286 4.90522 4.95042 5.00721 5.01743 5.04884 5.07921 5.09469 5.10594 5.11998 5.12591 5.18380 5.20203 5.20499 5.24584 5.29275 5.34952 5.37916 5.38758 5.43423 5.45692 5.46719 5.50145 5.55306 5.58112 5.58985 5.60471 5.63034 5.64085 5.66355 5.69245 5.71750 5.73818 5.74930 5.76477 5.77897 5.79481 5.80534 5.81905 5.83505 5.87930 5.90775 5.91562 5.95004 5.98539 6.11644 6.12687 6.22012 6.28796 6.29218 6.33801 6.62687 6.72067 6.86875 6.89687 6.96305 7.10841 7.17321 7.18511 7.21917 7.24317 7.25936 7.30061 7.30300 7.34169 7.34987 7.36912 7.37855 7.38136 7.40169 7.41885 7.49346 7.59149 7.61732 7.65951 7.77621 7.78627 7.84989 7.87099 7.90850 7.93372 7.93494 7.95303 7.95950 8.02286 8.04101 8.07485 8.13087 8.17854 8.24588 8.31982 8.40224 8.59800 10.28457 10.35471 10.43238 10.51975 10.58197 10.60776 10.64832 10.77991 10.84185 11.03164 11.16432 11.19362 11.23401 11.33210 11.41181 14.36405 14.37490 14.41188 14.43749 14.45028 14.46056 14.49422 14.67122 14.68053 14.81404 14.82503 14.97674 15.08826 15.09119 15.17680 17.47753 17.93961 17.97963 24.16960 24.36058 24.36848 24.39128 24.87951 25.16847 25.17793 36.14496 36.15039 36.23114 50.21259 50.44885 50.48066 189.55239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N N N C C C C C C C H H H H H H H H H H H H H -0.256344 -0.864125 -0.292127 -0.782040 -0.553715 -0.652239 -0.836644 0.921195 -0.142774 -0.235933 0.605206 -0.519211 1.289075 -0.053526 0.159285 0.156799 0.171670 0.165465 0.188673 0.165080 0.214910 0.231258 0.186384 0.262770 0.159284 0.158573 0.153050 -0.00000 -1.7441 3.8519 6.2847 7.5747 -57.8887 -87.3769 -96.6265 15.1197 -10.5068 -2.2743 22.7420 -6.7462 -15.9958 15.1197 -10.5068 -2.2743 88.0562 24.2821 19.8482 -42.7335 28.4138 37.0611 13.4387 -6.1787 9.6760 -0.3834 -3125.6056 -1015.4857 -423.9375 192.9467 -39.0443 44.3150 4.0862 -47.2892 -8.2635 -775.8691 -756.0660 -243.6350 -3.4473 -3.2859 2.2290 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-322 VALENTIN 2023-10-16T00:00:00.000 0 Single Point Oxamyl/ CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1062.9779763 RMSD=1.781e-09 Dipole=-0.4783051,1.2093279,2.6813949 Quadrupole=17.6727741,-6.1478024,-11.5249718,10.6954432,-7.7395003,-0.8443692 PG=C01 [X(C7H13N3O3S1)] 0 -0.3231808901 1.8804387062 0.5091342038 0 -2.3117424421 0.1632502889 -1.6747467039 0 1.7166129348 0.092591489 -0.1317848476 0 2.7328126249 -1.9302900755 -0.563451003 0 -2.4655647486 -1.1109640817 0.2179782751 0 0.4837795282 -0.5262600577 -0.443864203 0 3.9331641757 -0.045379291 -0.0891319914 0 -1.8537304765 -0.2469863581 -0.6042552125 0 -3.7673235123 -1.6640872692 -0.1522039265 0 -1.9728781041 -1.4851005114 1.5430435834 0 -0.4865584495 0.263759991 -0.1780451929 0 -2.0764871636 2.3623370621 0.7366620675 0 2.8094250004 -0.7476526264 -0.2933772355 0 5.2453648594 -0.6739822574 -0.1678854276 0 -4.5694206384 -1.131335691 0.368486674 0 -3.7972233464 -2.7171474105 0.1341723052 0 -3.9174769445 -1.5783885541 -1.2258649456 0 -2.7483504513 -1.2764636753 2.285083437 0 -1.0795410649 -0.9247662788 1.8069452728 0 -1.7375623499 -2.5523459816 1.5664585518 0 -2.5823477308 1.6833935368 1.4230542231 0 -2.5952449726 2.411670424 -0.2193511236 0 -2.0407790457 3.3577870356 1.1818568232 0 3.8575058425 0.9429761676 0.1041445998 0 5.4267554708 -1.0791729574 -1.1665459588 0 5.3345375111 -1.4828379123 0.5613926928 0 5.9983546599 0.0823954919 0.0491392333